iterations/neb0_image05_iter70_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 13:09:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.558 0.582 0.508- 57 1.09 55 1.10 56 1.10 12 1.86
6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.168 0.535 0.243- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.358- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.444 0.472 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.421 0.483- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.576 0.447- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.645 0.727 0.442- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.638 0.422 0.437- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.572 0.321 0.367- 65 1.49 66 1.50 30 1.73 28 1.74
16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.281 0.520 0.184- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.64 7 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.596 0.272- 41 0.97 8 1.67
21 0.600 0.585 0.339- 54 0.98 12 1.66
22 0.630 0.501 0.465- 14 1.64 12 1.64
23 0.640 0.715 0.332- 61 0.97 13 1.67
24 0.692 0.771 0.456- 62 0.97 13 1.66
25 0.392 0.474 0.397- 10 1.74 9 1.75 11 1.76
26 0.345 0.460 0.568- 49 1.02 48 1.02 11 1.72
27 0.458 0.556 0.340- 51 1.01 50 1.02 10 1.73
28 0.592 0.371 0.454- 14 1.74 15 1.74 16 1.77
29 0.602 0.386 0.647- 69 1.02 70 1.03 16 1.71
30 0.606 0.258 0.328- 72 1.01 71 1.02 15 1.73
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.347- 1 1.10
33 0.256 0.543 0.153- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.120 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.374 0.559 0.268- 9 1.49
43 0.359 0.597 0.421- 9 1.50
44 0.474 0.430 0.406- 10 1.50
45 0.447 0.445 0.256- 10 1.49
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.490 0.612- 26 1.02
50 0.489 0.567 0.312- 27 1.02
51 0.455 0.583 0.397- 27 1.01
52 0.646 0.642 0.561- 4 1.10
53 0.686 0.626 0.477- 4 1.10
54 0.614 0.625 0.311- 21 0.98
55 0.560 0.580 0.581- 5 1.10
56 0.540 0.536 0.486- 5 1.10
57 0.538 0.625 0.489- 5 1.09
58 0.596 0.826 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.565 0.752 0.473- 6 1.10
61 0.647 0.752 0.293- 23 0.97
62 0.692 0.804 0.504- 24 0.97
63 0.648 0.417 0.340- 14 1.50
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.290 0.400- 15 1.49
66 0.564 0.364 0.286- 15 1.50
67 0.529 0.415 0.569- 16 1.49
68 0.550 0.297 0.572- 16 1.50
69 0.608 0.434 0.664- 29 1.02
70 0.629 0.357 0.662- 29 1.03
71 0.631 0.269 0.283- 30 1.02
72 0.615 0.220 0.367- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214313600 0.526991790 0.323730820
0.266123380 0.396242220 0.276535570
0.136089270 0.455551030 0.225627120
0.651621930 0.641124570 0.488308820
0.557536420 0.581527620 0.508101700
0.596650470 0.775818090 0.487531340
0.267705970 0.489341250 0.282296110
0.167537510 0.535310720 0.243393840
0.358108950 0.539147470 0.358280630
0.444184770 0.472298780 0.348357380
0.373246610 0.421234260 0.483271160
0.611341230 0.576335430 0.446944940
0.645166600 0.727078310 0.442288380
0.637831930 0.422206740 0.437316910
0.571895800 0.321478620 0.366702950
0.566947020 0.366829540 0.561267300
0.280586370 0.520386930 0.183512380
0.306594180 0.511849890 0.354672220
0.191627780 0.562190920 0.149170950
0.131960300 0.595598190 0.272418930
0.600283300 0.585317510 0.338962520
0.630379190 0.500679530 0.465289990
0.640014970 0.715120950 0.332367450
0.691815980 0.770767580 0.456172740
0.391836830 0.474350040 0.397479350
0.344682770 0.459839220 0.568476350
0.458453420 0.555865250 0.340388490
0.591562000 0.370895910 0.454127140
0.601985880 0.385540270 0.647259110
0.606191690 0.258052670 0.327757590
0.202805270 0.498796220 0.382634740
0.222505830 0.577858630 0.347355760
0.255702940 0.542728810 0.153452440
0.260683230 0.372977270 0.342049020
0.297721540 0.376956050 0.249673920
0.239345030 0.379693480 0.231432120
0.109559980 0.462104290 0.175621760
0.120439410 0.438379960 0.288048820
0.158117870 0.415176830 0.202248800
0.172805040 0.584972850 0.106413550
0.103738140 0.582210220 0.298059410
0.374227450 0.559436640 0.268328540
0.358692680 0.597491270 0.420769750
0.473561500 0.429700640 0.405626150
0.446545500 0.444984460 0.255816090
0.341888100 0.371188410 0.445102990
0.413242770 0.388117300 0.521905110
0.312991280 0.476059520 0.557645080
0.360451610 0.490436280 0.612300280
0.488655590 0.566980510 0.312156030
0.454608300 0.582977540 0.396814550
0.646386060 0.642357920 0.561023990
0.686499260 0.625732380 0.477474930
0.614110670 0.624526970 0.311210680
0.560444410 0.579760290 0.581052790
0.539641550 0.536241020 0.486130340
0.538054840 0.625310750 0.488833850
0.595563700 0.826231430 0.458112590
0.598490600 0.781868660 0.560358540
0.564539450 0.751819210 0.472502000
0.647369210 0.752061550 0.293094840
0.692238440 0.803936710 0.503521660
0.648474360 0.417145160 0.339935770
0.676695390 0.400742850 0.491586790
0.530100800 0.289516320 0.399615000
0.563610360 0.364443150 0.286440250
0.529375100 0.415087180 0.568937320
0.549979990 0.296737800 0.572476040
0.608192020 0.434300640 0.663587820
0.629417370 0.356670480 0.661651920
0.630718360 0.269095710 0.283315890
0.615210630 0.219518200 0.367480110
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)
0.21431360 0.52699179 0.32373082
0.26612338 0.39624222 0.27653557
0.13608927 0.45555103 0.22562712
0.65162193 0.64112457 0.48830882
0.55753642 0.58152762 0.50810170
0.59665047 0.77581809 0.48753134
0.26770597 0.48934125 0.28229611
0.16753751 0.53531072 0.24339384
0.35810895 0.53914747 0.35828063
0.44418477 0.47229878 0.34835738
0.37324661 0.42123426 0.48327116
0.61134123 0.57633543 0.44694494
0.64516660 0.72707831 0.44228838
0.63783193 0.42220674 0.43731691
0.57189580 0.32147862 0.36670295
0.56694702 0.36682954 0.56126730
0.28058637 0.52038693 0.18351238
0.30659418 0.51184989 0.35467222
0.19162778 0.56219092 0.14917095
0.13196030 0.59559819 0.27241893
0.60028330 0.58531751 0.33896252
0.63037919 0.50067953 0.46528999
0.64001497 0.71512095 0.33236745
0.69181598 0.77076758 0.45617274
0.39183683 0.47435004 0.39747935
0.34468277 0.45983922 0.56847635
0.45845342 0.55586525 0.34038849
0.59156200 0.37089591 0.45412714
0.60198588 0.38554027 0.64725911
0.60619169 0.25805267 0.32775759
0.20280527 0.49879622 0.38263474
0.22250583 0.57785863 0.34735576
0.25570294 0.54272881 0.15345244
0.26068323 0.37297727 0.34204902
0.29772154 0.37695605 0.24967392
0.23934503 0.37969348 0.23143212
0.10955998 0.46210429 0.17562176
0.12043941 0.43837996 0.28804882
0.15811787 0.41517683 0.20224880
0.17280504 0.58497285 0.10641355
0.10373814 0.58221022 0.29805941
0.37422745 0.55943664 0.26832854
0.35869268 0.59749127 0.42076975
0.47356150 0.42970064 0.40562615
0.44654550 0.44498446 0.25581609
0.34188810 0.37118841 0.44510299
0.41324277 0.38811730 0.52190511
0.31299128 0.47605952 0.55764508
0.36045161 0.49043628 0.61230028
0.48865559 0.56698051 0.31215603
0.45460830 0.58297754 0.39681455
0.64638606 0.64235792 0.56102399
0.68649926 0.62573238 0.47747493
0.61411067 0.62452697 0.31121068
0.56044441 0.57976029 0.58105279
0.53964155 0.53624102 0.48613034
0.53805484 0.62531075 0.48883385
0.59556370 0.82623143 0.45811259
0.59849060 0.78186866 0.56035854
0.56453945 0.75181921 0.47250200
0.64736921 0.75206155 0.29309484
0.69223844 0.80393671 0.50352166
0.64847436 0.41714516 0.33993577
0.67669539 0.40074285 0.49158679
0.53010080 0.28951632 0.39961500
0.56361036 0.36444315 0.28644025
0.52937510 0.41508718 0.56893732
0.54997999 0.29673780 0.57247604
0.60819202 0.43430064 0.66358782
0.62941737 0.35667048 0.66165192
0.63071836 0.26909571 0.28331589
0.61521063 0.21951820 0.36748011
position of ions in cartesian coordinates (Angst):
6.42940800 10.53983580 4.85596230
7.98370140 7.92484440 4.14803355
4.08267810 9.11102060 3.38440680
19.54865790 12.82249140 7.32463230
16.72609260 11.63055240 7.62152550
17.89951410 15.51636180 7.31297010
8.03117910 9.78682500 4.23444165
5.02612530 10.70621440 3.65090760
10.74326850 10.78294940 5.37420945
13.32554310 9.44597560 5.22536070
11.19739830 8.42468520 7.24906740
18.34023690 11.52670860 6.70417410
19.35499800 14.54156620 6.63432570
19.13495790 8.44413480 6.55975365
17.15687400 6.42957240 5.50054425
17.00841060 7.33659080 8.41900950
8.41759110 10.40773860 2.75268570
9.19782540 10.23699780 5.32008330
5.74883340 11.24381840 2.23756425
3.95880900 11.91196380 4.08628395
18.00849900 11.70635020 5.08443780
18.91137570 10.01359060 6.97934985
19.20044910 14.30241900 4.98551175
20.75447940 15.41535160 6.84259110
11.75510490 9.48700080 5.96219025
10.34048310 9.19678440 8.52714525
13.75360260 11.11730500 5.10582735
17.74686000 7.41791820 6.81190710
18.05957640 7.71080540 9.70888665
18.18575070 5.16105340 4.91636385
6.08415810 9.97592440 5.73952110
6.67517490 11.55717260 5.21033640
7.67108820 10.85457620 2.30178660
7.82049690 7.45954540 5.13073530
8.93164620 7.53912100 3.74510880
7.18035090 7.59386960 3.47148180
3.28679940 9.24208580 2.63432640
3.61318230 8.76759920 4.32073230
4.74353610 8.30353660 3.03373200
5.18415120 11.69945700 1.59620325
3.11214420 11.64420440 4.47089115
11.22682350 11.18873280 4.02492810
10.76078040 11.94982540 6.31154625
14.20684500 8.59401280 6.08439225
13.39636500 8.89968920 3.83724135
10.25664300 7.42376820 6.67654485
12.39728310 7.76234600 7.82857665
9.38973840 9.52119040 8.36467620
10.81354830 9.80872560 9.18450420
14.65966770 11.33961020 4.68234045
13.63824900 11.65955080 5.95221825
19.39158180 12.84715840 8.41535985
20.59497780 12.51464760 7.16212395
18.42332010 12.49053940 4.66816020
16.81333230 11.59520580 8.71579185
16.18924650 10.72482040 7.29195510
16.14164520 12.50621500 7.33250775
17.86691100 16.52462860 6.87168885
17.95471800 15.63737320 8.40537810
16.93618350 15.03638420 7.08753000
19.42107630 15.04123100 4.39642260
20.76715320 16.07873420 7.55282490
19.45423080 8.34290320 5.09903655
20.30086170 8.01485700 7.37380185
15.90302400 5.79032640 5.99422500
16.90831080 7.28886300 4.29660375
15.88125300 8.30174360 8.53405980
16.49939970 5.93475600 8.58714060
18.24576060 8.68601280 9.95381730
18.88252110 7.13340960 9.92477880
18.92155080 5.38191420 4.24973835
18.45631890 4.39036400 5.51220165
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2384
Maximum index for augmentation-charges 1420 (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) : 0.1448420E+04 (-0.4422605E+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 = 14582.62099884
-Hartree energ DENC = -20098.68198569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00012272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03962690
eigenvalues EBANDS = -1105.40852472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.42019023 eV
energy without entropy = 1448.38056334 energy(sigma->0) = 1448.40698127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218055E+04 (-0.1141083E+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 = 14582.62099884
-Hartree energ DENC = -20098.68198569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00012272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05819582
eigenvalues EBANDS = -2323.48195450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.36532937 eV
energy without entropy = 230.30713355 energy(sigma->0) = 230.34593076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5948201E+03 (-0.5916150E+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 = 14582.62099884
-Hartree energ DENC = -20098.68198569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00012272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02851133
eigenvalues EBANDS = -2918.27235213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.45475275 eV
energy without entropy = -364.48326408 energy(sigma->0) = -364.46425652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6890782E+02 (-0.6865764E+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 = 14582.62099884
-Hartree energ DENC = -20098.68198569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00012272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02936279
eigenvalues EBANDS = -2987.18102457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36257372 eV
energy without entropy = -433.39193651 energy(sigma->0) = -433.37236132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1556277E+01 (-0.1553546E+01)
number of electron 184.0000131 magnetization
augmentation part 8.2886686 magnetization
Broyden mixing:
rms(total) = 0.42713E+01 rms(broyden)= 0.42689E+01
rms(prec ) = 0.44314E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20098.68198569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00012272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02987785
eigenvalues EBANDS = -2988.73781694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91885104 eV
energy without entropy = -434.94872889 energy(sigma->0) = -434.92881032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602646E+02 (-0.1495482E+02)
number of electron 184.0000112 magnetization
augmentation part 6.3883346 magnetization
Broyden mixing:
rms(total) = 0.20846E+01 rms(broyden)= 0.20839E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20527.90654445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32135534
PAW double counting = 10146.97684411 -10001.49619581
entropy T*S EENTRO = 0.03566045
eigenvalues EBANDS = -2533.68621260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89238852 eV
energy without entropy = -388.92804897 energy(sigma->0) = -388.90427533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3482368E+01 (-0.1313144E+01)
number of electron 184.0000110 magnetization
augmentation part 6.0987969 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20670.80819430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52835869
PAW double counting = 15069.11648934 -14924.35653872
entropy T*S EENTRO = 0.03087356
eigenvalues EBANDS = -2394.78371379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41002080 eV
energy without entropy = -385.44089436 energy(sigma->0) = -385.42031198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463013E+01 (-0.2203459E+00)
number of electron 184.0000110 magnetization
augmentation part 6.1912098 magnetization
Broyden mixing:
rms(total) = 0.43224E+00 rms(broyden)= 0.43219E+00
rms(prec ) = 0.45164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2622 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20744.65658907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52958322
PAW double counting = 17310.93101750 -17166.38504231
entropy T*S EENTRO = 0.03358952
eigenvalues EBANDS = -2323.26227077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94700748 eV
energy without entropy = -383.98059699 energy(sigma->0) = -383.95820398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5490671E+00 (-0.1226595E+00)
number of electron 184.0000110 magnetization
augmentation part 6.1697751 magnetization
Broyden mixing:
rms(total) = 0.10811E+00 rms(broyden)= 0.10800E+00
rms(prec ) = 0.12799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.3038 1.0194 1.0194 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20827.47425453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62191272
PAW double counting = 18983.16026319 -18838.91139458
entropy T*S EENTRO = 0.02041789
eigenvalues EBANDS = -2243.67758951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39794039 eV
energy without entropy = -383.41835829 energy(sigma->0) = -383.40474636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7189883E-01 (-0.1463049E-01)
number of electron 184.0000110 magnetization
augmentation part 6.1567187 magnetization
Broyden mixing:
rms(total) = 0.87464E-01 rms(broyden)= 0.87417E-01
rms(prec ) = 0.10380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.2758 1.2046 0.9391 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20847.79619352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20207076
PAW double counting = 19077.13949571 -18932.87036247
entropy T*S EENTRO = 0.04130258
eigenvalues EBANDS = -2223.90505906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32604157 eV
energy without entropy = -383.36734415 energy(sigma->0) = -383.33980909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2710384E-01 (-0.6146614E-02)
number of electron 184.0000109 magnetization
augmentation part 6.1512451 magnetization
Broyden mixing:
rms(total) = 0.78761E-01 rms(broyden)= 0.78618E-01
rms(prec ) = 0.94588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
2.1551 1.6427 1.0525 1.0525 0.7156 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20860.00528157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40836185
PAW double counting = 19073.88266849 -18929.56399071
entropy T*S EENTRO = 0.04056457
eigenvalues EBANDS = -2211.92396478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29893772 eV
energy without entropy = -383.33950229 energy(sigma->0) = -383.31245925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1754181E-01 (-0.1467274E-01)
number of electron 184.0000110 magnetization
augmentation part 6.1537420 magnetization
Broyden mixing:
rms(total) = 0.50672E-01 rms(broyden)= 0.50481E-01
rms(prec ) = 0.65417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
2.2448 2.2448 1.1368 1.1368 0.9524 0.6288 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20872.82522668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61128302
PAW double counting = 19055.87555573 -18911.51516452
entropy T*S EENTRO = 0.04365480
eigenvalues EBANDS = -2199.33420269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28139592 eV
energy without entropy = -383.32505071 energy(sigma->0) = -383.29594751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2114676E-01 (-0.3280849E-02)
number of electron 184.0000109 magnetization
augmentation part 6.1512519 magnetization
Broyden mixing:
rms(total) = 0.26600E-01 rms(broyden)= 0.26541E-01
rms(prec ) = 0.38171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.6520 2.6520 1.0943 1.0943 0.8924 0.7842 0.7842 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20893.76461251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98356824
PAW double counting = 19064.23973265 -18919.83590348
entropy T*S EENTRO = 0.04176339
eigenvalues EBANDS = -2178.78750189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26024916 eV
energy without entropy = -383.30201255 energy(sigma->0) = -383.27417029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2875630E-04 (-0.4805164E-02)
number of electron 184.0000109 magnetization
augmentation part 6.1466305 magnetization
Broyden mixing:
rms(total) = 0.51106E-01 rms(broyden)= 0.51017E-01
rms(prec ) = 0.59087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.8196 2.5820 1.0853 1.0853 0.9083 0.9083 0.8932 0.4381 0.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20907.64723853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17712984
PAW double counting = 19043.64681261 -18899.21436278
entropy T*S EENTRO = 0.04004153
eigenvalues EBANDS = -2165.12536502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26027791 eV
energy without entropy = -383.30031945 energy(sigma->0) = -383.27362509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2601238E-03 (-0.2343954E-02)
number of electron 184.0000109 magnetization
augmentation part 6.1469960 magnetization
Broyden mixing:
rms(total) = 0.21411E-01 rms(broyden)= 0.21331E-01
rms(prec ) = 0.27787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.0655 2.5433 1.1696 1.1696 1.0234 1.0234 0.7049 0.7049 0.5080 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20912.75515920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23121436
PAW double counting = 19035.61620726 -18891.18135742
entropy T*S EENTRO = 0.04094151
eigenvalues EBANDS = -2160.07508898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26053804 eV
energy without entropy = -383.30147955 energy(sigma->0) = -383.27418521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1035388E-01 (-0.4213979E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1464184 magnetization
Broyden mixing:
rms(total) = 0.12925E-01 rms(broyden)= 0.12856E-01
rms(prec ) = 0.17506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
4.4594 2.5123 2.0284 1.1985 1.0545 1.0545 1.0370 0.6849 0.6849 0.4994
0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20922.61451614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31524556
PAW double counting = 19017.91183270 -18873.46991680
entropy T*S EENTRO = 0.04096446
eigenvalues EBANDS = -2150.31720613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27089192 eV
energy without entropy = -383.31185638 energy(sigma->0) = -383.28454674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1073916E-01 (-0.5653300E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1469579 magnetization
Broyden mixing:
rms(total) = 0.15039E-01 rms(broyden)= 0.15015E-01
rms(prec ) = 0.17126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
4.8007 2.4878 2.2963 1.1247 1.1247 1.0354 1.0354 0.9238 0.6471 0.6471
0.5080 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20933.85950999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38907076
PAW double counting = 18996.53928576 -18852.08686969
entropy T*S EENTRO = 0.04145757
eigenvalues EBANDS = -2139.16776993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28163108 eV
energy without entropy = -383.32308865 energy(sigma->0) = -383.29545027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6596251E-02 (-0.1891599E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1471598 magnetization
Broyden mixing:
rms(total) = 0.92797E-02 rms(broyden)= 0.92718E-02
rms(prec ) = 0.10635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
5.0840 2.4630 2.4630 1.1806 1.1806 1.1124 1.1124 0.9545 0.6796 0.6796
0.4978 0.4978 0.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20936.25271974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39948451
PAW double counting = 18998.35460778 -18853.90411420
entropy T*S EENTRO = 0.04080774
eigenvalues EBANDS = -2136.78899786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28822733 eV
energy without entropy = -383.32903507 energy(sigma->0) = -383.30182991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7369258E-02 (-0.4280391E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1465281 magnetization
Broyden mixing:
rms(total) = 0.53063E-02 rms(broyden)= 0.53033E-02
rms(prec ) = 0.64286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
6.1173 2.8815 2.4243 1.5613 1.3127 1.3127 0.9816 0.9816 0.8461 0.8461
0.6639 0.6639 0.5018 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20937.92158401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40034008
PAW double counting = 19005.66497882 -18861.21601049
entropy T*S EENTRO = 0.04077495
eigenvalues EBANDS = -2135.12680037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29559659 eV
energy without entropy = -383.33637155 energy(sigma->0) = -383.30918824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8604156E-02 (-0.6067402E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1463473 magnetization
Broyden mixing:
rms(total) = 0.29191E-02 rms(broyden)= 0.29013E-02
rms(prec ) = 0.35194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
6.6011 3.0897 2.4113 1.7792 1.2677 1.2677 1.0255 1.0255 0.8556 0.8556
0.8146 0.6611 0.6611 0.5018 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20939.81286651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38797470
PAW double counting = 19010.33683076 -18865.88673049
entropy T*S EENTRO = 0.04051322
eigenvalues EBANDS = -2133.23262686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30420075 eV
energy without entropy = -383.34471397 energy(sigma->0) = -383.31770515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2923750E-02 (-0.1265275E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1463408 magnetization
Broyden mixing:
rms(total) = 0.18964E-02 rms(broyden)= 0.18959E-02
rms(prec ) = 0.23487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
6.8899 3.1878 2.3046 1.8901 1.3685 1.3685 1.1347 1.1347 0.9260 0.9260
0.7920 0.7920 0.6545 0.6545 0.5021 0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.25149777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38480918
PAW double counting = 19011.86557855 -18867.41521201
entropy T*S EENTRO = 0.04052972
eigenvalues EBANDS = -2132.79403660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30712450 eV
energy without entropy = -383.34765422 energy(sigma->0) = -383.32063440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2308926E-02 (-0.7677551E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1462627 magnetization
Broyden mixing:
rms(total) = 0.16333E-02 rms(broyden)= 0.16327E-02
rms(prec ) = 0.19686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
7.4376 3.9159 2.3527 2.3527 1.4546 1.4546 1.1523 1.1523 0.9644 0.9644
0.9361 0.5019 0.5019 0.6602 0.6602 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.48271335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38073484
PAW double counting = 19012.17864733 -18867.72790915
entropy T*S EENTRO = 0.04050191
eigenvalues EBANDS = -2132.56139945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30943342 eV
energy without entropy = -383.34993534 energy(sigma->0) = -383.32293406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2234418E-02 (-0.1240061E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1462170 magnetization
Broyden mixing:
rms(total) = 0.11539E-02 rms(broyden)= 0.11521E-02
rms(prec ) = 0.13451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
7.8088 4.2437 2.4891 2.4891 1.6055 1.6055 1.0890 1.0890 1.0887 1.0535
1.0535 0.5019 0.5019 0.6594 0.6594 0.8543 0.7921 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.69493230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37638563
PAW double counting = 19013.94910691 -18869.49843834
entropy T*S EENTRO = 0.04044101
eigenvalues EBANDS = -2132.34693519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31166784 eV
energy without entropy = -383.35210885 energy(sigma->0) = -383.32514818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8308400E-03 (-0.3644729E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1462304 magnetization
Broyden mixing:
rms(total) = 0.59427E-03 rms(broyden)= 0.59332E-03
rms(prec ) = 0.70944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
8.1342 4.7683 2.5840 2.5840 1.4965 1.4965 1.4557 1.2436 1.2436 1.0199
1.0199 0.5019 0.5019 0.9038 0.9038 0.6598 0.6598 0.7668 0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.78694535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37575430
PAW double counting = 19013.31812377 -18868.86718089
entropy T*S EENTRO = 0.04046425
eigenvalues EBANDS = -2132.25541919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31249868 eV
energy without entropy = -383.35296294 energy(sigma->0) = -383.32598677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4010244E-03 (-0.1075692E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1462133 magnetization
Broyden mixing:
rms(total) = 0.63008E-03 rms(broyden)= 0.62876E-03
rms(prec ) = 0.71010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
8.4182 5.1757 2.9891 2.5481 1.7905 1.7905 1.3294 1.3294 1.1387 1.1387
1.0305 1.0305 0.9896 0.5019 0.5019 0.6596 0.6596 0.8472 0.7730 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.81938666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37550215
PAW double counting = 19013.01293404 -18868.56216002
entropy T*S EENTRO = 0.04044820
eigenvalues EBANDS = -2132.22294185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31289971 eV
energy without entropy = -383.35334790 energy(sigma->0) = -383.32638244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2242763E-03 (-0.9595913E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1462197 magnetization
Broyden mixing:
rms(total) = 0.29846E-03 rms(broyden)= 0.29760E-03
rms(prec ) = 0.34337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
8.4444 5.6755 3.0443 2.5668 2.1201 2.1201 1.2257 1.2257 1.2442 1.2442
1.0018 1.0018 0.5019 0.5019 0.6598 0.6598 1.0476 0.9174 0.8531 0.7677
0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.84643845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37548131
PAW double counting = 19012.57767650 -18868.12687953
entropy T*S EENTRO = 0.04046010
eigenvalues EBANDS = -2132.19612834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31312398 eV
energy without entropy = -383.35358408 energy(sigma->0) = -383.32661068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9194880E-04 (-0.3939612E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1462151 magnetization
Broyden mixing:
rms(total) = 0.21539E-03 rms(broyden)= 0.21493E-03
rms(prec ) = 0.24593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7574
8.5017 5.7642 3.0431 2.6208 1.9097 1.9097 1.5723 1.2753 1.2753 1.0133
1.0133 1.1088 1.1088 0.5019 0.5019 0.6598 0.6598 0.9176 0.9176 0.8544
0.7663 0.7663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.85346450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37532242
PAW double counting = 19012.54518645 -18868.09449265
entropy T*S EENTRO = 0.04045534
eigenvalues EBANDS = -2132.18892743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31321593 eV
energy without entropy = -383.35367128 energy(sigma->0) = -383.32670105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2592934E-04 (-0.1127637E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1462157 magnetization
Broyden mixing:
rms(total) = 0.16684E-03 rms(broyden)= 0.16680E-03
rms(prec ) = 0.19286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7952
8.5461 5.9256 3.3332 2.6335 2.1370 2.1370 1.6144 1.3311 1.3311 1.2410
1.2410 1.0370 1.0370 0.5019 0.5019 0.6598 0.6598 1.0873 1.0231 0.8877
0.8877 0.7677 0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.85799286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37523293
PAW double counting = 19012.51864191 -18868.06794779
entropy T*S EENTRO = 0.04045147
eigenvalues EBANDS = -2132.18433195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31324186 eV
energy without entropy = -383.35369333 energy(sigma->0) = -383.32672568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4346896E-04 (-0.1592153E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1462171 magnetization
Broyden mixing:
rms(total) = 0.84084E-04 rms(broyden)= 0.83471E-04
rms(prec ) = 0.97883E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
8.7347 6.5093 4.1213 2.5157 2.4111 2.0735 2.0735 1.3121 1.3121 1.1692
1.1611 1.1611 1.0523 1.0523 0.5019 0.5019 0.6598 0.6598 0.9848 0.9848
0.7688 0.7688 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.86853244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37525689
PAW double counting = 19012.46459565 -18868.01388181
entropy T*S EENTRO = 0.04043774
eigenvalues EBANDS = -2132.17386578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31328533 eV
energy without entropy = -383.35372307 energy(sigma->0) = -383.32676458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1229708E-04 (-0.6044627E-07)
number of electron 184.0000109 magnetization
augmentation part 6.1462162 magnetization
Broyden mixing:
rms(total) = 0.70771E-04 rms(broyden)= 0.70755E-04
rms(prec ) = 0.79223E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
8.7626 6.5207 4.1360 2.5093 2.5093 1.9291 1.9291 1.3257 1.3257 1.3783
1.0978 1.0978 1.1356 1.1356 0.5019 0.5019 0.9699 0.9699 0.6598 0.6598
0.8403 0.8065 0.8065 0.7607 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.87442789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37531869
PAW double counting = 19012.45270961 -18868.00199537
entropy T*S EENTRO = 0.04043641
eigenvalues EBANDS = -2132.16804350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31329763 eV
energy without entropy = -383.35373404 energy(sigma->0) = -383.32677643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3412188E-05 (-0.1958341E-07)
number of electron 184.0000109 magnetization
augmentation part 6.1462162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14582.62099884
-Hartree energ DENC = -20940.87513171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37533282
PAW double counting = 19012.47360546 -18868.02288714
entropy T*S EENTRO = 0.04043612
eigenvalues EBANDS = -2132.16736103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31330104 eV
energy without entropy = -383.35373716 energy(sigma->0) = -383.32677975
--------------------------------------------------------------------------------------------------------
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 -57.5339 2 -57.4056 3 -57.9494 4 -57.6931 5 -57.4743
6 -58.0244 7 -93.0221 8 -93.4774 9 -92.9480 10 -92.7208
11 -92.7293 12 -93.1753 13 -93.6018 14 -93.1774 15 -92.7786
16 -92.8847 17 -79.3709 18 -79.6520 19 -80.3992 20 -80.2065
21 -79.5629 22 -79.8933 23 -80.4903 24 -80.3110 25 -71.9020
26 -72.1623 27 -72.1559 28 -71.9681 29 -72.4621 30 -72.1975
31 -41.6811 32 -41.5757 33 -43.4308 34 -41.2047 35 -41.1667
36 -41.2632 37 -41.7431 38 -41.7813 39 -41.7110 40 -44.7473
41 -44.6735 42 -39.6057 43 -39.7224 44 -39.6347 45 -39.7397
46 -39.6700 47 -39.7841 48 -42.8647 49 -42.9126 50 -42.7409
51 -42.9651 52 -41.8415 53 -41.7204 54 -43.6122 55 -41.3796
56 -41.2539 57 -41.4324 58 -41.8120 59 -41.8418 60 -41.7760
61 -44.8180 62 -44.7223 63 -39.8883 64 -39.9001 65 -39.8049
66 -39.7085 67 -39.8155 68 -39.8105 69 -43.1049 70 -43.0555
71 -42.9279 72 -43.0105
E-fermi : -5.1235 XC(G=0): -1.0302 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0625 2.00000
2 -24.9767 2.00000
3 -24.5221 2.00000
4 -24.4269 2.00000
5 -24.2178 2.00000
6 -24.0506 2.00000
7 -23.7128 2.00000
8 -23.5281 2.00000
9 -20.6154 2.00000
10 -20.5500 2.00000
11 -20.3464 2.00000
12 -20.2916 2.00000
13 -19.5687 2.00000
14 -19.4576 2.00000
15 -17.3077 2.00000
16 -17.2113 2.00000
17 -16.8275 2.00000
18 -16.6881 2.00000
19 -16.3885 2.00000
20 -16.2657 2.00000
21 -13.7487 2.00000
22 -13.5573 2.00000
23 -13.4322 2.00000
24 -13.1579 2.00000
25 -12.8029 2.00000
26 -12.7898 2.00000
27 -12.5609 2.00000
28 -12.4681 2.00000
29 -12.2886 2.00000
30 -12.0926 2.00000
31 -11.7669 2.00000
32 -11.5707 2.00000
33 -11.4932 2.00000
34 -11.3648 2.00000
35 -11.2835 2.00000
36 -11.2233 2.00000
37 -10.6018 2.00000
38 -10.4790 2.00000
39 -10.2746 2.00000
40 -10.1600 2.00000
41 -10.0131 2.00000
42 -9.9134 2.00000
43 -9.8486 2.00000
44 -9.7621 2.00000
45 -9.6681 2.00000
46 -9.6354 2.00000
47 -9.5362 2.00000
48 -9.4933 2.00000
49 -9.3892 2.00000
50 -9.3144 2.00000
51 -9.2626 2.00000
52 -9.2466 2.00000
53 -9.0999 2.00000
54 -9.0714 2.00000
55 -9.0440 2.00000
56 -8.9006 2.00000
57 -8.8234 2.00000
58 -8.6924 2.00000
59 -8.6668 2.00000
60 -8.6170 2.00000
61 -8.4795 2.00000
62 -8.3940 2.00000
63 -8.2332 2.00000
64 -8.1745 2.00000
65 -8.1425 2.00000
66 -8.0359 2.00000
67 -7.9402 2.00000
68 -7.8823 2.00000
69 -7.8759 2.00000
70 -7.7664 2.00000
71 -7.5451 2.00000
72 -7.5093 2.00000
73 -7.4634 2.00000
74 -7.3470 2.00000
75 -7.2180 2.00000
76 -7.1338 2.00000
77 -7.0681 2.00000
78 -7.0070 2.00000
79 -6.9035 2.00000
80 -6.7978 2.00000
81 -6.7810 2.00000
82 -6.6799 2.00000
83 -6.6759 2.00000
84 -6.5311 2.00000
85 -6.1294 2.00000
86 -6.0472 2.00000
87 -5.9188 2.00000
88 -5.7551 2.00008
89 -5.5718 2.00679
90 -5.3781 2.07024
91 -5.3015 2.01932
92 -5.2590 1.90356
93 -0.8419 -0.00000
94 -0.7432 -0.00000
95 -0.4217 -0.00000
96 -0.2997 -0.00000
97 -0.1925 -0.00000
98 -0.1252 -0.00000
99 -0.0437 -0.00000
100 -0.0155 -0.00000
101 0.1646 -0.00000
102 0.2342 0.00000
103 0.2502 0.00000
104 0.3449 0.00000
105 0.3863 0.00000
106 0.4038 0.00000
107 0.5099 0.00000
108 0.5315 0.00000
109 0.5402 0.00000
110 0.6158 0.00000
111 0.6246 0.00000
112 0.6735 0.00000
113 0.6931 0.00000
114 0.7064 0.00000
115 0.7579 0.00000
116 0.7860 0.00000
117 0.8126 0.00000
118 0.8240 0.00000
119 0.8561 0.00000
120 0.8732 0.00000
121 0.9012 0.00000
122 0.9167 0.00000
123 0.9654 0.00000
124 1.0464 0.00000
125 1.0600 0.00000
126 1.0825 0.00000
127 1.1037 0.00000
128 1.1097 0.00000
129 1.1503 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.642 0.003
0.003 0.004 0.005 -0.002 8.428 -0.010 0.003 -18.628
total augmentation occupancy for first ion, spin component: 1
7.293 -3.097 0.097 0.196 -0.031 0.014 0.031 -0.005
-3.097 1.342 -0.073 -0.155 0.033 -0.008 -0.017 0.003
0.097 -0.073 1.592 -0.000 -0.007 0.138 -0.003 0.005
0.196 -0.155 -0.000 1.589 0.003 -0.003 0.132 -0.002
-0.031 0.033 -0.007 0.003 1.612 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4845.43082 4168.82690 5568.35052 623.85985 -470.01015 1263.13037
Hartree 6828.79679 6289.59375 7822.49100 546.04206 -404.98601 1234.51991
E(xc) -723.96583 -724.29488 -724.17559 0.19508 -0.30385 -0.19024
Local -13660.70236-12447.86603-15363.26782 -1166.18595 855.67985 -2503.42392
n-local -65.28504 -62.03632 -64.27242 -0.81449 0.98440 -1.32325
augment 10.83582 10.23287 9.99374 -0.28546 1.36907 0.01331
Kinetic 2744.24387 2742.08586 2726.98577 -2.31651 17.19552 8.17273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8831771 -10.6951036 -11.1320571 0.4945902 -0.0711739 0.8989074
in kB -1.4033608 -1.9039392 -1.9817255 0.0880468 -0.0126704 0.1600232
external PRESSURE = -1.7630085 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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-.374E+02 -.873E+02 -.740E+02 0.378E+02 0.929E+02 0.799E+02 -.349E+00 -.566E+01 -.595E+01 -.904E-05 -.158E-04 0.365E-04
-.463E+02 0.149E+02 0.521E+02 0.470E+02 -.150E+02 -.550E+02 -.653E+00 0.160E+00 0.298E+01 0.681E-05 -.398E-04 0.244E-04
-.717E+02 0.271E+02 -.189E+02 0.743E+02 -.281E+02 0.206E+02 -.246E+01 0.880E+00 -.171E+01 -.242E-04 -.317E-04 -.123E-04
0.363E+02 0.447E+02 0.795E-01 -.389E+02 -.460E+02 0.919E+00 0.262E+01 0.134E+01 -.970E+00 0.702E-04 -.221E-04 0.926E-05
0.570E+01 0.146E+01 0.527E+02 -.621E+01 0.198E+00 -.550E+02 0.532E+00 -.174E+01 0.245E+01 0.679E-04 -.637E-04 0.307E-04
0.357E+02 -.189E+01 -.285E+02 -.381E+02 0.394E+01 0.288E+02 0.239E+01 -.198E+01 -.242E+00 0.523E-04 -.478E-04 0.205E-04
0.171E+02 0.579E+02 -.249E+02 -.181E+02 -.606E+02 0.253E+02 0.107E+01 0.282E+01 -.358E+00 0.374E-04 0.450E-05 -.308E-04
-.280E+02 -.566E+02 -.566E+02 0.292E+02 0.632E+02 0.583E+02 -.123E+01 -.674E+01 -.177E+01 0.150E-04 0.372E-05 -.483E-05
-.759E+02 0.565E+02 -.458E+02 0.811E+02 -.602E+02 0.472E+02 -.552E+01 0.393E+01 -.154E+01 0.267E-04 -.233E-04 -.274E-04
-.703E+02 0.117E+02 0.652E+02 0.755E+02 -.102E+02 -.700E+02 -.512E+01 -.153E+01 0.480E+01 -.147E-03 -.541E-05 0.159E-03
-.343E+02 0.849E+02 -.317E+02 0.362E+02 -.907E+02 0.362E+02 -.188E+01 0.564E+01 -.426E+01 -.633E-04 0.205E-03 -.898E-04
-----------------------------------------------------------------------------------------------
0.310E+02 -.531E+02 -.326E+02 0.711E-14 -.426E-12 0.639E-13 -.310E+02 0.531E+02 0.326E+02 0.109E-02 -.480E-02 0.319E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42941 10.53984 4.85596 -0.125770 0.014771 0.000798
7.98370 7.92484 4.14803 -0.049023 -0.033506 -0.024448
4.08268 9.11102 3.38441 -0.035241 -0.010186 -0.010902
19.54866 12.82249 7.32463 -0.094778 -0.075674 -0.018400
16.72609 11.63055 7.62153 0.015538 -0.377084 -0.083232
17.89951 15.51636 7.31297 0.037963 -0.009714 -0.011599
8.03118 9.78683 4.23444 0.105225 0.036989 0.118746
5.02613 10.70621 3.65091 -0.009965 0.018430 -0.002058
10.74327 10.78295 5.37421 0.116153 0.045978 -0.094379
13.32554 9.44598 5.22536 0.123016 -0.015950 0.199628
11.19740 8.42469 7.24907 0.000728 0.077970 -0.100856
18.34024 11.52671 6.70417 -0.256018 0.219852 -0.179047
19.35500 14.54157 6.63433 -0.076444 -0.025448 0.029164
19.13496 8.44413 6.55975 -0.079641 -0.178318 -0.235360
17.15687 6.42957 5.50054 0.003176 -0.154514 -0.432814
17.00841 7.33659 8.41901 -0.286707 -0.325784 -0.521790
8.41759 10.40774 2.75269 -0.033168 0.040888 -0.033304
9.19783 10.23700 5.32008 -0.306994 -0.089108 -0.061914
5.74883 11.24382 2.23756 0.044651 -0.054204 0.093881
3.95881 11.91196 4.08628 0.042470 0.011015 -0.046409
18.00850 11.70635 5.08444 0.167455 0.002025 0.088255
18.91138 10.01359 6.97935 0.111244 -0.043514 0.073712
19.20045 14.30242 4.98551 0.043478 -0.012043 -0.044438
20.75448 15.41535 6.84259 0.089718 0.225259 0.095874
11.75510 9.48700 5.96219 -0.000673 -0.095569 0.002637
10.34048 9.19678 8.52715 -0.103806 -0.020455 -0.037732
13.75360 11.11730 5.10583 0.578023 -0.102486 -0.283486
17.74686 7.41792 6.81191 0.154919 0.301278 0.475518
18.05958 7.71081 9.70889 0.762897 0.109790 0.492427
18.18575 5.16105 4.91636 -0.176110 0.352174 -0.081478
6.08416 9.97592 5.73952 -0.005812 0.003030 0.002044
6.67517 11.55717 5.21034 0.002422 -0.018235 -0.012654
7.67109 10.85458 2.30179 0.008988 -0.014277 -0.004859
7.82050 7.45955 5.13074 -0.000408 0.009149 0.022613
8.93165 7.53912 3.74511 0.023473 0.002557 -0.001456
7.18035 7.59387 3.47148 0.003882 -0.027510 0.003027
3.28680 9.24209 2.63433 0.003710 -0.017970 0.009863
3.61318 8.76760 4.32073 0.000298 -0.000123 -0.022276
4.74354 8.30354 3.03373 0.000564 0.026849 0.001249
5.18415 11.69946 1.59620 -0.051121 0.047290 -0.067871
3.11214 11.64420 4.47089 -0.069244 -0.012744 0.026451
11.22682 11.18873 4.02493 -0.136785 -0.014315 0.026093
10.76078 11.94983 6.31155 0.004691 -0.039264 -0.028047
14.20685 8.59401 6.08439 0.014448 -0.076780 0.020731
13.39636 8.89969 3.83724 -0.092865 -0.018344 -0.030800
10.25664 7.42377 6.67654 -0.041090 -0.056053 0.005579
12.39728 7.76235 7.82858 0.046103 -0.001059 -0.014767
9.38974 9.52119 8.36468 -0.005802 -0.013008 -0.004842
10.81355 9.80873 9.18450 0.081316 0.043599 0.048625
14.65967 11.33961 4.68234 -0.161109 0.091003 -0.039979
13.63825 11.65955 5.95222 0.055349 0.214117 0.325306
19.39158 12.84716 8.41536 0.091818 0.084028 0.085446
20.59498 12.51465 7.16212 -0.018744 -0.017725 -0.070323
18.42332 12.49054 4.66816 -0.036473 -0.009253 0.068701
16.81333 11.59521 8.71579 0.036635 0.001423 0.014406
16.18925 10.72482 7.29196 -0.246148 0.105117 0.131779
16.14165 12.50621 7.33251 -0.151288 0.188428 -0.020562
17.86691 16.52463 6.87169 0.028822 0.009504 -0.023876
17.95472 15.63737 8.40538 0.030018 -0.018526 0.035028
16.93618 15.03638 7.08753 0.016577 -0.070042 -0.020837
19.42108 15.04123 4.39642 -0.008096 0.007958 0.018721
20.76715 16.07873 7.55282 0.012813 -0.069911 -0.113682
19.45423 8.34290 5.09904 0.033178 -0.003023 0.061042
20.30086 8.01486 7.37380 0.062309 -0.107927 0.043910
15.90302 5.79033 5.99422 0.009265 0.029515 0.028306
16.90831 7.28886 4.29660 0.019355 -0.075466 0.135408
15.88125 8.30174 8.53406 -0.025740 0.060450 -0.010508
16.49940 5.93476 8.58714 0.079420 0.127816 -0.001924
18.24576 8.68601 9.95382 -0.077336 -0.211202 -0.042686
18.88252 7.13341 9.92478 -0.377344 0.221567 -0.113976
18.92155 5.38191 4.24974 0.002802 -0.002952 0.006213
18.45632 4.39036 5.51220 0.074831 -0.210557 0.158389
-----------------------------------------------------------------------------------
total drift: 0.013073 -0.028862 0.016310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3133010380 eV
energy without entropy= -383.3537371617 energy(sigma->0) = -383.32677975
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.181
2 0.672 1.506 0.017 2.195
3 0.672 1.503 0.017 2.192
4 0.672 1.495 0.013 2.180
5 0.673 1.512 0.017 2.203
6 0.671 1.503 0.017 2.191
7 0.668 0.964 0.335 1.966
8 0.673 0.960 0.318 1.951
9 0.679 0.967 0.273 1.919
10 0.682 0.989 0.240 1.911
11 0.679 0.982 0.236 1.897
12 0.667 0.965 0.338 1.970
13 0.672 0.959 0.319 1.950
14 0.673 0.964 0.275 1.912
15 0.678 0.978 0.236 1.892
16 0.680 0.982 0.238 1.900
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.946 0.010 4.199
22 1.234 2.983 0.005 4.221
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.973 2.200 0.006 3.179
26 0.963 2.238 0.014 3.215
27 0.972 2.226 0.015 3.213
28 0.974 2.192 0.006 3.172
29 0.963 2.235 0.014 3.211
30 0.964 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.168
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.163
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.151
69 0.159 0.004 0.000 0.163
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.12 55.81 3.05 91.97
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 697.884
User time (sec): 626.080
System time (sec): 71.804
Elapsed time (sec): 697.550
Maximum memory used (kb): 1290664.
Average memory used (kb): N/A
Minor page faults: 400303
Major page faults: 0
Voluntary context switches: 11708