./iterations/neb0_image02_iter19_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 12:19:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.342 0.658 0.524- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.64 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.37
37 0.597 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.659 0.741- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.360 0.594 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.597 0.748- 63 1.00 17 1.64
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.624 0.735- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.725 0.640- 74 1.05
74 0.466 0.684 0.635- 73 1.05 11 1.68 42 1.68
75 0.805 0.673 0.721- 42 1.61
76 0.378 0.680 0.388- 11 1.60
77 0.559 0.681 0.876- 42 1.60
78 0.137 0.669 0.546- 11 1.62
79 0.429 0.793 0.663- 80 1.68
80 0.571 0.779 0.550- 79 1.68
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848061200 0.306863980 0.063193030
0.848402630 0.385072880 0.444715020
0.097922450 0.306837330 0.193121200
0.098240520 0.383026900 0.317939580
0.854853320 0.541048820 0.435487150
0.103313080 0.537192790 0.307917490
0.848788540 0.458119320 0.065321580
0.844450890 0.229045980 0.442057320
0.099128860 0.458199460 0.192961340
0.094447230 0.228371440 0.314144560
0.342208120 0.657724390 0.523649360
0.848155490 0.307481300 0.564325980
0.849138960 0.383319720 0.939039150
0.098140210 0.307741250 0.693509790
0.099191700 0.385737290 0.812060920
0.848953800 0.536773860 0.949392110
0.098121460 0.540889040 0.823293990
0.849930130 0.463934130 0.562372890
0.844491730 0.228292130 0.942744280
0.098966820 0.464229480 0.692644810
0.094501920 0.229135070 0.814955350
0.347904580 0.306835780 0.063247260
0.348691170 0.384750220 0.444280130
0.597986240 0.306819400 0.192937470
0.598812290 0.383006230 0.317685670
0.354629120 0.539520180 0.433784040
0.605648860 0.537633130 0.307964080
0.349692220 0.458036950 0.066066200
0.344542540 0.228893050 0.441981970
0.599947310 0.458459100 0.193763320
0.594506300 0.228348210 0.313967500
0.348023070 0.307279490 0.564336410
0.348935400 0.383325210 0.939324280
0.598113090 0.307610640 0.693371490
0.599043010 0.385464240 0.812373840
0.348602380 0.536573520 0.950415800
0.597345230 0.539796220 0.823417710
0.349555440 0.463240850 0.563212200
0.344366150 0.228270160 0.942827530
0.599903740 0.463875190 0.692462830
0.594427160 0.229062300 0.815017560
0.602628820 0.658997190 0.741377330
0.360151480 0.593541700 0.519472100
0.111690320 0.589515390 0.212225120
0.333562320 0.177700450 0.541404560
0.083363410 0.176712320 0.216011270
0.361194470 0.588678070 0.046189200
0.118416130 0.596702500 0.747596510
0.333403620 0.176667840 0.041109900
0.083608900 0.178200000 0.714802410
0.847054350 0.595190280 0.520857030
0.614061030 0.589180140 0.210254370
0.833503740 0.177926300 0.541675730
0.583606160 0.176673800 0.215877400
0.862183700 0.589226850 0.044324280
0.591802070 0.594759780 0.742418540
0.833612440 0.176711040 0.041082450
0.583491740 0.178116310 0.714909080
0.011985400 0.593289650 0.151965670
0.932770600 0.174645170 0.601855700
0.182384050 0.173216480 0.155872980
0.261591110 0.593318160 0.106165580
0.024967410 0.623640050 0.734516220
0.932507910 0.173301550 0.101381880
0.182968370 0.174777800 0.654765500
0.942274050 0.621013440 0.521041570
0.512950680 0.593282320 0.151084250
0.432704090 0.174404800 0.601650710
0.682527170 0.173211460 0.155627540
0.762368060 0.593314850 0.104649700
0.432433810 0.173201830 0.101261120
0.682831690 0.174784030 0.654810370
0.456466450 0.725493460 0.639967740
0.466325320 0.684384260 0.635010580
0.805269460 0.673348950 0.721331180
0.377690560 0.679891700 0.387910650
0.558771420 0.680903370 0.875905750
0.136662420 0.669469190 0.545545360
0.428916030 0.792699280 0.663408650
0.571257520 0.778505880 0.549651120
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84806120 0.30686398 0.06319303
0.84840263 0.38507288 0.44471502
0.09792245 0.30683733 0.19312120
0.09824052 0.38302690 0.31793958
0.85485332 0.54104882 0.43548715
0.10331308 0.53719279 0.30791749
0.84878854 0.45811932 0.06532158
0.84445089 0.22904598 0.44205732
0.09912886 0.45819946 0.19296134
0.09444723 0.22837144 0.31414456
0.34220812 0.65772439 0.52364936
0.84815549 0.30748130 0.56432598
0.84913896 0.38331972 0.93903915
0.09814021 0.30774125 0.69350979
0.09919170 0.38573729 0.81206092
0.84895380 0.53677386 0.94939211
0.09812146 0.54088904 0.82329399
0.84993013 0.46393413 0.56237289
0.84449173 0.22829213 0.94274428
0.09896682 0.46422948 0.69264481
0.09450192 0.22913507 0.81495535
0.34790458 0.30683578 0.06324726
0.34869117 0.38475022 0.44428013
0.59798624 0.30681940 0.19293747
0.59881229 0.38300623 0.31768567
0.35462912 0.53952018 0.43378404
0.60564886 0.53763313 0.30796408
0.34969222 0.45803695 0.06606620
0.34454254 0.22889305 0.44198197
0.59994731 0.45845910 0.19376332
0.59450630 0.22834821 0.31396750
0.34802307 0.30727949 0.56433641
0.34893540 0.38332521 0.93932428
0.59811309 0.30761064 0.69337149
0.59904301 0.38546424 0.81237384
0.34860238 0.53657352 0.95041580
0.59734523 0.53979622 0.82341771
0.34955544 0.46324085 0.56321220
0.34436615 0.22827016 0.94282753
0.59990374 0.46387519 0.69246283
0.59442716 0.22906230 0.81501756
0.60262882 0.65899719 0.74137733
0.36015148 0.59354170 0.51947210
0.11169032 0.58951539 0.21222512
0.33356232 0.17770045 0.54140456
0.08336341 0.17671232 0.21601127
0.36119447 0.58867807 0.04618920
0.11841613 0.59670250 0.74759651
0.33340362 0.17666784 0.04110990
0.08360890 0.17820000 0.71480241
0.84705435 0.59519028 0.52085703
0.61406103 0.58918014 0.21025437
0.83350374 0.17792630 0.54167573
0.58360616 0.17667380 0.21587740
0.86218370 0.58922685 0.04432428
0.59180207 0.59475978 0.74241854
0.83361244 0.17671104 0.04108245
0.58349174 0.17811631 0.71490908
0.01198540 0.59328965 0.15196567
0.93277060 0.17464517 0.60185570
0.18238405 0.17321648 0.15587298
0.26159111 0.59331816 0.10616558
0.02496741 0.62364005 0.73451622
0.93250791 0.17330155 0.10138188
0.18296837 0.17477780 0.65476550
0.94227405 0.62101344 0.52104157
0.51295068 0.59328232 0.15108425
0.43270409 0.17440480 0.60165071
0.68252717 0.17321146 0.15562754
0.76236806 0.59331485 0.10464970
0.43243381 0.17320183 0.10126112
0.68283169 0.17478403 0.65481037
0.45646645 0.72549346 0.63996774
0.46632532 0.68438426 0.63501058
0.80526946 0.67334895 0.72133118
0.37769056 0.67989170 0.38791065
0.55877142 0.68090337 0.87590575
0.13666242 0.66946919 0.54554536
0.42891603 0.79269928 0.66340865
0.57125752 0.77850588 0.54965112
position of ions in cartesian coordinates (Angst):
6.49877778 7.77169853 0.68483930
6.50139419 9.75243277 4.81949230
0.75038953 7.77102359 2.09290466
0.75282693 9.70061587 3.44559389
6.55082648 13.70271063 4.71948747
0.79169846 13.60505204 3.33698190
6.50435146 11.60242152 0.70790695
6.47111162 5.80086430 4.79069011
0.75963437 11.60445116 2.09117221
0.72375857 5.78378076 3.40446627
2.62237504 16.65765945 5.67492426
6.49950034 7.78733290 6.11574737
6.50703676 9.70803189 10.17661142
0.75205824 7.79391645 7.51574591
0.76011592 9.76925975 8.80051533
6.50561786 13.59444213 10.28880914
0.75191456 13.69866400 8.92225103
6.51309958 11.74968856 6.09458123
6.47142458 5.78177214 10.21676488
0.75839264 11.75716866 7.50637189
0.72417766 5.80312061 8.83188302
2.66602759 7.77098433 0.68542700
2.67205530 9.74426102 4.81477928
4.58242836 7.77056949 2.09091353
4.58875846 9.70009238 3.44284220
2.71755841 13.66399598 4.70103043
4.64114778 13.61620418 3.33748681
2.67972645 11.60033540 0.71597659
2.64026394 5.79699116 4.78987352
4.59745623 11.61102686 2.09986348
4.55576123 5.78319244 3.40254743
2.66693559 7.78222182 6.11586040
2.67392686 9.70817093 10.17970145
4.58340042 7.79060859 7.51424711
4.59052649 9.76234444 8.80390652
2.67137490 13.58936828 10.29990313
4.57751623 13.67098703 8.92359181
2.67867829 11.73213042 6.10367705
2.63891224 5.78121573 10.21766708
4.59712235 11.74819584 7.50439973
4.55515477 5.80127762 8.83255720
4.61800491 16.68989463 8.03449888
2.75987681 15.03215580 5.62965421
0.85589409 14.93018467 2.29993880
2.55612141 4.50047714 5.86734198
0.63882215 4.47545156 2.34097030
2.76786934 14.90897854 0.50056437
0.90743465 15.11220686 8.10189775
2.55490528 4.47432505 0.44551867
0.64070336 4.51312884 7.74649957
6.49106219 15.07390807 5.64466306
4.70561108 14.92169406 2.27858127
6.38722251 4.50619706 5.87028072
4.47223236 4.47447599 2.33951951
6.60699991 14.92287705 0.48035375
4.53503844 15.06300514 8.04578275
6.38805549 4.47541914 0.44522119
4.47135555 4.51100929 7.74765558
0.09184532 15.02577233 1.64689148
7.14791438 4.42309850 6.52246670
1.39762721 4.38691522 1.68923601
2.00459884 15.02649438 1.15054399
0.19132776 15.79443263 7.96014325
7.14590137 4.38906972 1.09870179
1.40210492 4.42645752 7.09586396
7.22074027 15.72791058 5.64666296
3.93079236 15.02558669 1.63733930
3.31585471 4.41701085 6.52024517
5.23027396 4.38678808 1.68657611
5.84210268 15.02641055 1.13411601
3.31378353 4.38654419 1.09739309
5.23260752 4.42661530 7.09635023
3.49794805 18.37399247 6.93549679
3.57349756 17.33285265 6.88177476
6.17086040 17.05337018 7.81725354
2.89428053 17.21907317 4.20388857
4.28192127 17.24469493 9.49241835
1.04725779 16.95511060 5.91221691
3.28682643 20.07606051 7.18953203
4.37760350 19.71659562 5.95671210
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089321E+04 (-0.1160744E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36230.63050056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73161476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01563438
eigenvalues EBANDS = -537.23006785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.32055065 eV
energy without entropy = 2089.30491627 energy(sigma->0) = 2089.31533919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231427E+04 (-0.2144196E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36230.63050056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73161476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00610772
eigenvalues EBANDS = -2768.64709151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.10599967 eV
energy without entropy = -142.11210739 energy(sigma->0) = -142.10803558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3205800E+03 (-0.3158600E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36230.63050056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73161476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02169464
eigenvalues EBANDS = -3089.19930764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.68601817 eV
energy without entropy = -462.66432353 energy(sigma->0) = -462.67878662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1340344E+02 (-0.1334313E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36230.63050056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73161476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03131593
eigenvalues EBANDS = -3102.59312806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.08945987 eV
energy without entropy = -476.05814395 energy(sigma->0) = -476.07902123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4800246E+00 (-0.4796811E+00)
number of electron 325.9999760 magnetization
augmentation part 12.3456091 magnetization
Broyden mixing:
rms(total) = 0.43379E+01 rms(broyden)= 0.43348E+01
rms(prec ) = 0.45416E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36230.63050056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73161476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128776
eigenvalues EBANDS = -3103.07318085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.56948448 eV
energy without entropy = -476.53819673 energy(sigma->0) = -476.55905523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2112492E+02 (-0.1495002E+02)
number of electron 325.9999818 magnetization
augmentation part 7.8806985 magnetization
Broyden mixing:
rms(total) = 0.40771E+01 rms(broyden)= 0.40753E+01
rms(prec ) = 0.44750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36617.81733258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98498216
PAW double counting = 19964.99499089 -19296.58871337
entropy T*S EENTRO = 0.01813631
eigenvalues EBANDS = -2715.26501586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.44456121 eV
energy without entropy = -455.46269752 energy(sigma->0) = -455.45060665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2581924E+01 (-0.4222233E+01)
number of electron 325.9999789 magnetization
augmentation part 9.6194494 magnetization
Broyden mixing:
rms(total) = 0.21957E+01 rms(broyden)= 0.21932E+01
rms(prec ) = 0.23362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
1.1633 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36657.33327152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39941201
PAW double counting = 23619.44858444 -22949.00242613
entropy T*S EENTRO = -0.02171488
eigenvalues EBANDS = -2673.58161240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.86263725 eV
energy without entropy = -452.84092237 energy(sigma->0) = -452.85539895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6923355E+01 (-0.9813091E+00)
number of electron 325.9999793 magnetization
augmentation part 9.6645654 magnetization
Broyden mixing:
rms(total) = 0.13153E+01 rms(broyden)= 0.13152E+01
rms(prec ) = 0.14580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
0.4072 0.9463 1.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36703.83332026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26067133
PAW double counting = 29133.51543808 -28464.05736641
entropy T*S EENTRO = -0.01506412
eigenvalues EBANDS = -2624.03803232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93928246 eV
energy without entropy = -445.92421835 energy(sigma->0) = -445.93426109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2065887E+01 (-0.3801868E+01)
number of electron 325.9999839 magnetization
augmentation part 8.2931384 magnetization
Broyden mixing:
rms(total) = 0.18459E+01 rms(broyden)= 0.18400E+01
rms(prec ) = 0.20497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
1.9224 0.9946 0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36727.93265480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78432965
PAW double counting = 34873.96383180 -34205.72155921
entropy T*S EENTRO = -0.09754541
eigenvalues EBANDS = -2607.22996276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.00516949 eV
energy without entropy = -447.90762408 energy(sigma->0) = -447.97265436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2010373E+01 (-0.1305411E+01)
number of electron 325.9999836 magnetization
augmentation part 8.8534369 magnetization
Broyden mixing:
rms(total) = 0.10201E+01 rms(broyden)= 0.10169E+01
rms(prec ) = 0.10624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
1.9370 0.9831 0.3846 0.2745 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36733.67729741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14419473
PAW double counting = 34721.04691067 -34052.30081201
entropy T*S EENTRO = 0.00944725
eigenvalues EBANDS = -2599.44563090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99479643 eV
energy without entropy = -446.00424368 energy(sigma->0) = -445.99794551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1277042E+00 (-0.2259887E-01)
number of electron 325.9999836 magnetization
augmentation part 8.9208347 magnetization
Broyden mixing:
rms(total) = 0.95637E+00 rms(broyden)= 0.95620E+00
rms(prec ) = 0.99512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
1.9347 0.9513 0.4968 0.4968 0.3831 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36733.08614887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28578282
PAW double counting = 34742.96352447 -34074.18494158
entropy T*S EENTRO = 0.03686756
eigenvalues EBANDS = -2600.11056788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86709223 eV
energy without entropy = -445.90395980 energy(sigma->0) = -445.87938142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5806946E-02 (-0.2292751E-02)
number of electron 325.9999836 magnetization
augmentation part 8.8689201 magnetization
Broyden mixing:
rms(total) = 0.95039E+00 rms(broyden)= 0.95038E+00
rms(prec ) = 0.99717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
1.6151 1.6151 1.2947 1.2947 0.4324 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36733.22557069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49044387
PAW double counting = 34677.76747379 -34009.01390445
entropy T*S EENTRO = 0.02763638
eigenvalues EBANDS = -2600.13575542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86128529 eV
energy without entropy = -445.88892167 energy(sigma->0) = -445.87049742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7141274E+00 (-0.4290338E+00)
number of electron 325.9999846 magnetization
augmentation part 8.1755080 magnetization
Broyden mixing:
rms(total) = 0.18832E+01 rms(broyden)= 0.18776E+01
rms(prec ) = 0.21354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.4765 2.4765 0.8725 0.8725 0.5496 0.5496 0.4408 0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36719.44722730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60115872
PAW double counting = 33648.98218515 -32979.98165712
entropy T*S EENTRO = 0.02388384
eigenvalues EBANDS = -2615.98214726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.57541272 eV
energy without entropy = -446.59929657 energy(sigma->0) = -446.58337400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1425499E+01 (-0.9180592E+00)
number of electron 325.9999837 magnetization
augmentation part 8.8379163 magnetization
Broyden mixing:
rms(total) = 0.52036E+00 rms(broyden)= 0.50605E+00
rms(prec ) = 0.56030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.4103 2.4103 0.8834 0.8834 0.5711 0.5711 0.4863 0.4863 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36718.21824761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84254198
PAW double counting = 33339.40476482 -32670.04596840
entropy T*S EENTRO = 0.05694669
eigenvalues EBANDS = -2616.41834206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14991335 eV
energy without entropy = -445.20686003 energy(sigma->0) = -445.16889558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1708926E+00 (-0.1852607E-01)
number of electron 325.9999836 magnetization
augmentation part 8.8716892 magnetization
Broyden mixing:
rms(total) = 0.45172E+00 rms(broyden)= 0.45109E+00
rms(prec ) = 0.50900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
2.1965 2.0878 0.8829 0.8829 0.8556 0.8556 0.5991 0.5991 0.4486 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36720.05159345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79937609
PAW double counting = 33873.08874823 -33203.74808340
entropy T*S EENTRO = 0.05310681
eigenvalues EBANDS = -2614.69075141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32080590 eV
energy without entropy = -445.37391271 energy(sigma->0) = -445.33850817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2743235E+00 (-0.1316386E-01)
number of electron 325.9999837 magnetization
augmentation part 8.8809650 magnetization
Broyden mixing:
rms(total) = 0.41496E+00 rms(broyden)= 0.41491E+00
rms(prec ) = 0.48147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
2.3453 1.6784 1.0702 1.0702 1.0279 1.0279 0.5536 0.5536 0.4736 0.4736
0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36724.28350482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52217399
PAW double counting = 34272.25147307 -33602.87723906
entropy T*S EENTRO = 0.02310267
eigenvalues EBANDS = -2609.91087946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04648239 eV
energy without entropy = -445.06958506 energy(sigma->0) = -445.05418328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1918795E+00 (-0.1183536E-01)
number of electron 325.9999836 magnetization
augmentation part 8.9468494 magnetization
Broyden mixing:
rms(total) = 0.33273E+00 rms(broyden)= 0.33261E+00
rms(prec ) = 0.39064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
2.3865 1.1625 1.1625 1.4293 1.1015 1.1015 0.5230 0.5230 0.5765 0.5765
0.4508 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36726.94396760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40680362
PAW double counting = 34382.70624486 -33713.27304856
entropy T*S EENTRO = 0.01946854
eigenvalues EBANDS = -2606.99849502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85460293 eV
energy without entropy = -444.87407147 energy(sigma->0) = -444.86109244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1255797E+00 (-0.3012163E-03)
number of electron 325.9999836 magnetization
augmentation part 8.9420714 magnetization
Broyden mixing:
rms(total) = 0.34538E+00 rms(broyden)= 0.34537E+00
rms(prec ) = 0.40720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
2.5095 1.7350 1.7350 1.0794 1.0794 0.8691 0.7503 0.7503 0.5948 0.5948
0.5160 0.4647 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36729.57689661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35302920
PAW double counting = 34494.67038493 -33825.21796246
entropy T*S EENTRO = 0.00461038
eigenvalues EBANDS = -2604.19057988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72902320 eV
energy without entropy = -444.73363358 energy(sigma->0) = -444.73056000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.2411005E+00 (-0.3189439E-02)
number of electron 325.9999835 magnetization
augmentation part 8.9638932 magnetization
Broyden mixing:
rms(total) = 0.30805E+00 rms(broyden)= 0.30805E+00
rms(prec ) = 0.36553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.3370 2.1333 2.1333 1.1927 1.1927 1.2202 0.8854 0.8854 0.5591 0.5591
0.6316 0.6316 0.4574 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36735.05099216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30695246
PAW double counting = 34641.55363240 -33972.08341702
entropy T*S EENTRO = 0.01114365
eigenvalues EBANDS = -2598.45363328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48792271 eV
energy without entropy = -444.49906636 energy(sigma->0) = -444.49163726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1202132E+00 (-0.2483603E-01)
number of electron 325.9999826 magnetization
augmentation part 9.1162047 magnetization
Broyden mixing:
rms(total) = 0.22447E+00 rms(broyden)= 0.22218E+00
rms(prec ) = 0.23030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
2.1949 2.1949 2.3991 1.0333 1.0333 1.0296 1.0296 0.6378 0.6378 0.5557
0.5557 0.5606 0.5606 0.4546 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36740.62924103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27429229
PAW double counting = 34656.83758502 -33987.35668745
entropy T*S EENTRO = -0.01842577
eigenvalues EBANDS = -2592.70362382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36770953 eV
energy without entropy = -444.34928376 energy(sigma->0) = -444.36156760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1215484E-01 (-0.9851499E-02)
number of electron 325.9999831 magnetization
augmentation part 9.0464242 magnetization
Broyden mixing:
rms(total) = 0.19129E+00 rms(broyden)= 0.19101E+00
rms(prec ) = 0.22484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.4416 2.4416 2.4205 1.0281 1.0281 1.0565 0.9907 0.9907 0.6155 0.6155
0.4561 0.3197 0.5433 0.5433 0.5398 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36741.61653642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33059605
PAW double counting = 34755.89684900 -34086.41909640
entropy T*S EENTRO = -0.02166405
eigenvalues EBANDS = -2591.75409410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35555469 eV
energy without entropy = -444.33389064 energy(sigma->0) = -444.34833334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3917707E-01 (-0.3995992E-02)
number of electron 325.9999827 magnetization
augmentation part 9.1058084 magnetization
Broyden mixing:
rms(total) = 0.12812E+00 rms(broyden)= 0.12756E+00
rms(prec ) = 0.13862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
3.0310 3.0310 2.3422 1.4109 1.1602 1.1602 1.0443 1.0443 0.6741 0.6741
0.5489 0.5489 0.6040 0.5516 0.5516 0.3197 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36745.47075362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31213061
PAW double counting = 34825.52261825 -34156.02821553
entropy T*S EENTRO = -0.02060119
eigenvalues EBANDS = -2587.85994737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31637762 eV
energy without entropy = -444.29577642 energy(sigma->0) = -444.30951055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2285733E-01 (-0.3309161E-02)
number of electron 325.9999820 magnetization
augmentation part 9.2250007 magnetization
Broyden mixing:
rms(total) = 0.18918E+00 rms(broyden)= 0.18705E+00
rms(prec ) = 0.20296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
3.0860 3.0860 2.3515 1.2023 1.2023 1.1951 1.1951 0.9290 0.7004 0.7004
0.5574 0.5574 0.6091 0.6091 0.4596 0.3198 0.3907 0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36752.25482404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18875267
PAW double counting = 34971.70570701 -34302.13773076
entropy T*S EENTRO = -0.04580223
eigenvalues EBANDS = -2580.97801418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29352029 eV
energy without entropy = -444.24771805 energy(sigma->0) = -444.27825288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1282745E-01 (-0.1977527E-02)
number of electron 325.9999821 magnetization
augmentation part 9.2185934 magnetization
Broyden mixing:
rms(total) = 0.14123E+00 rms(broyden)= 0.14123E+00
rms(prec ) = 0.15406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
3.0882 3.0882 2.3518 1.2030 1.2030 1.1948 1.1948 0.9264 0.7009 0.7009
0.5576 0.5576 0.6102 0.6102 0.4595 0.3198 0.3886 0.3886 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36752.55245660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17892643
PAW double counting = 34993.93771601 -34324.36562356
entropy T*S EENTRO = -0.04028812
eigenvalues EBANDS = -2580.66735823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28069283 eV
energy without entropy = -444.24040472 energy(sigma->0) = -444.26726346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2975450E-02 (-0.8973163E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2058376 magnetization
Broyden mixing:
rms(total) = 0.10609E+00 rms(broyden)= 0.10604E+00
rms(prec ) = 0.11555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
3.2894 3.2894 2.3594 1.1972 1.1972 1.3177 1.3177 0.8461 0.6956 0.6956
0.5564 0.5564 0.6163 0.6163 0.4566 0.3197 0.4574 0.4574 0.4542 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36752.62441976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18170744
PAW double counting = 34995.87535071 -34326.30671229
entropy T*S EENTRO = -0.03516592
eigenvalues EBANDS = -2580.59686880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27771738 eV
energy without entropy = -444.24255146 energy(sigma->0) = -444.26599541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1258741E-01 (-0.3483728E-03)
number of electron 325.9999821 magnetization
augmentation part 9.2138859 magnetization
Broyden mixing:
rms(total) = 0.10852E+00 rms(broyden)= 0.10850E+00
rms(prec ) = 0.12247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
3.5091 3.5091 2.3087 2.3087 1.1964 1.1964 1.0181 1.0181 0.9124 0.9124
0.6812 0.6812 0.5612 0.5612 0.6682 0.5360 0.5360 0.4547 0.3197 0.4113
0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36755.62122559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18545971
PAW double counting = 35016.42051497 -34346.84461475
entropy T*S EENTRO = -0.03835809
eigenvalues EBANDS = -2577.62047228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29030480 eV
energy without entropy = -444.25194671 energy(sigma->0) = -444.27751877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4407797E-01 (-0.1289231E-02)
number of electron 325.9999816 magnetization
augmentation part 9.2949203 magnetization
Broyden mixing:
rms(total) = 0.26365E+00 rms(broyden)= 0.26285E+00
rms(prec ) = 0.30284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
3.5078 3.5078 2.3014 2.3014 1.2817 1.2817 1.1450 1.1450 0.9531 0.9531
0.6845 0.6845 0.5523 0.5523 0.6561 0.5537 0.5537 0.3893 0.3893 0.4549
0.3197 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36762.53615998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22353741
PAW double counting = 35040.08744026 -34370.51553465
entropy T*S EENTRO = -0.05922235
eigenvalues EBANDS = -2570.76283469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33438276 eV
energy without entropy = -444.27516041 energy(sigma->0) = -444.31464198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2429105E-01 (-0.4332240E-03)
number of electron 325.9999818 magnetization
augmentation part 9.2574705 magnetization
Broyden mixing:
rms(total) = 0.19481E+00 rms(broyden)= 0.19476E+00
rms(prec ) = 0.22502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
3.4843 3.4843 2.4855 2.4855 1.3331 1.3331 1.1348 1.1348 0.9820 0.9820
0.6661 0.6661 0.5445 0.5445 0.6155 0.5539 0.5539 0.4550 0.3197 0.4557
0.4557 0.4181 0.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36762.43513665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27457366
PAW double counting = 35018.62356180 -34349.06920497
entropy T*S EENTRO = -0.05201937
eigenvalues EBANDS = -2570.88025742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31009171 eV
energy without entropy = -444.25807234 energy(sigma->0) = -444.29275192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.8605861E-02 (-0.1045113E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2224479 magnetization
Broyden mixing:
rms(total) = 0.13387E+00 rms(broyden)= 0.13360E+00
rms(prec ) = 0.15505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
3.4362 3.4362 2.5772 2.5772 1.4626 1.4626 1.1765 1.1765 0.9239 0.9239
0.6632 0.6632 0.6796 0.6796 0.5502 0.5502 0.3197 0.5549 0.5549 0.4546
0.5292 0.5292 0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36762.51277487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29788132
PAW double counting = 34995.06430953 -34325.51556693
entropy T*S EENTRO = -0.04351542
eigenvalues EBANDS = -2570.82021072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30148585 eV
energy without entropy = -444.25797043 energy(sigma->0) = -444.28698071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.8957212E-02 (-0.1529344E-03)
number of electron 325.9999822 magnetization
augmentation part 9.1956122 magnetization
Broyden mixing:
rms(total) = 0.85551E-01 rms(broyden)= 0.85204E-01
rms(prec ) = 0.98940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
3.4590 3.4590 2.5222 2.5222 1.6643 1.6643 1.1957 1.1957 0.9838 0.9838
0.9285 0.9285 0.6729 0.6729 0.5487 0.5487 0.3197 0.6016 0.6016 0.4548
0.5237 0.5237 0.5393 0.4219 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36761.44006754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31280497
PAW double counting = 34969.10938417 -34299.56318938
entropy T*S EENTRO = -0.03543925
eigenvalues EBANDS = -2571.90441286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29252864 eV
energy without entropy = -444.25708939 energy(sigma->0) = -444.28071556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4243283E-02 (-0.1958926E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1729719 magnetization
Broyden mixing:
rms(total) = 0.45348E-01 rms(broyden)= 0.44842E-01
rms(prec ) = 0.51519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
3.4717 3.4717 2.6208 2.4183 1.6520 1.6520 1.2888 1.2888 1.1868 1.1868
0.9192 0.9192 0.6832 0.6832 0.6585 0.6585 0.5484 0.5484 0.5909 0.5909
0.3197 0.4548 0.4930 0.4930 0.4218 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36760.16856971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31953740
PAW double counting = 34956.25877408 -34286.71510798
entropy T*S EENTRO = -0.02739341
eigenvalues EBANDS = -2573.18391698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28828535 eV
energy without entropy = -444.26089194 energy(sigma->0) = -444.27915422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7518694E-04 (-0.1191236E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1567257 magnetization
Broyden mixing:
rms(total) = 0.33731E-01 rms(broyden)= 0.33334E-01
rms(prec ) = 0.34695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
3.5189 3.5189 2.5534 2.5534 1.5382 1.5382 1.5541 1.5541 1.1841 1.1841
0.9302 0.9302 0.7967 0.7967 0.6702 0.6702 0.5471 0.5471 0.6176 0.6176
0.3197 0.5767 0.5167 0.5167 0.4548 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36759.34757183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31744207
PAW double counting = 34951.00402327 -34281.45973337
entropy T*S EENTRO = -0.02179775
eigenvalues EBANDS = -2574.00896379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28821017 eV
energy without entropy = -444.26641242 energy(sigma->0) = -444.28094425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8810729E-03 (-0.4034523E-04)
number of electron 325.9999825 magnetization
augmentation part 9.1478371 magnetization
Broyden mixing:
rms(total) = 0.38841E-01 rms(broyden)= 0.38725E-01
rms(prec ) = 0.39781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
3.5351 3.5351 2.7434 2.4376 1.8862 1.8862 1.3436 1.3436 1.2260 1.2260
0.9860 0.9860 0.8573 0.8573 0.6678 0.6678 0.5480 0.5480 0.6609 0.6609
0.5956 0.5956 0.3197 0.4548 0.5011 0.5011 0.4218 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.91485127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31974314
PAW double counting = 34941.60113898 -34272.05621652
entropy T*S EENTRO = -0.01971496
eigenvalues EBANDS = -2574.44581970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28732909 eV
energy without entropy = -444.26761413 energy(sigma->0) = -444.28075744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7405239E-03 (-0.1704040E-04)
number of electron 325.9999825 magnetization
augmentation part 9.1418566 magnetization
Broyden mixing:
rms(total) = 0.44569E-01 rms(broyden)= 0.44524E-01
rms(prec ) = 0.46554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
3.5764 3.5764 2.9130 2.3171 2.3171 2.4536 1.2977 1.2977 1.1027 1.1027
1.0703 1.0703 0.8879 0.8879 0.7782 0.7782 0.6758 0.6758 0.5477 0.5477
0.4217 0.4217 0.6087 0.6087 0.6043 0.3197 0.5101 0.5101 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.50614382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31911967
PAW double counting = 34932.79844734 -34263.24958195
entropy T*S EENTRO = -0.01892264
eigenvalues EBANDS = -2574.85789840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28658857 eV
energy without entropy = -444.26766593 energy(sigma->0) = -444.28028102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2283529E-03 (-0.3211253E-04)
number of electron 325.9999825 magnetization
augmentation part 9.1410909 magnetization
Broyden mixing:
rms(total) = 0.37850E-01 rms(broyden)= 0.37844E-01
rms(prec ) = 0.40435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
3.5744 3.5744 2.9920 2.2841 2.2841 2.4087 1.3026 1.3026 1.1110 1.1110
1.2209 1.2209 0.8939 0.8939 0.7957 0.7957 0.6720 0.6720 0.5477 0.5477
0.6582 0.6582 0.6161 0.6161 0.3197 0.4548 0.5064 0.5064 0.4217 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.20065042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32115062
PAW double counting = 34915.41637705 -34245.86374184
entropy T*S EENTRO = -0.01904717
eigenvalues EBANDS = -2575.16883970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28636022 eV
energy without entropy = -444.26731304 energy(sigma->0) = -444.28001116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2697052E-03 (-0.2042154E-04)
number of electron 325.9999825 magnetization
augmentation part 9.1455372 magnetization
Broyden mixing:
rms(total) = 0.21718E-01 rms(broyden)= 0.21685E-01
rms(prec ) = 0.23124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
3.5872 3.5872 3.0224 2.2807 2.2807 2.3727 1.2766 1.2766 1.2542 1.2542
1.0914 1.0914 0.7992 0.7992 0.8838 0.8838 0.6674 0.6674 0.5480 0.5480
0.4217 0.4217 0.6296 0.6296 0.3197 0.5859 0.5859 0.4548 0.5481 0.5105
0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.42465128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32860879
PAW double counting = 34911.41924916 -34241.87016586
entropy T*S EENTRO = -0.01982957
eigenvalues EBANDS = -2574.94769300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28609051 eV
energy without entropy = -444.26626094 energy(sigma->0) = -444.27948066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6822427E-03 (-0.6815524E-05)
number of electron 325.9999825 magnetization
augmentation part 9.1455541 magnetization
Broyden mixing:
rms(total) = 0.18646E-01 rms(broyden)= 0.18643E-01
rms(prec ) = 0.20117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
3.5952 3.5952 3.0157 2.3039 2.3039 2.3571 1.2793 1.2793 1.2508 1.2508
1.0724 1.0724 0.7835 0.7835 0.8729 0.8729 0.6657 0.6657 0.5473 0.5473
0.6154 0.6154 0.3197 0.5806 0.5806 0.4548 0.5024 0.5024 0.4217 0.4217
0.4842 0.4842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.39265916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33093424
PAW double counting = 34910.37525812 -34240.82672589
entropy T*S EENTRO = -0.01990453
eigenvalues EBANDS = -2574.98206677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28677276 eV
energy without entropy = -444.26686822 energy(sigma->0) = -444.28013791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.3012621E-03 (-0.2668466E-05)
number of electron 325.9999825 magnetization
augmentation part 9.1462294 magnetization
Broyden mixing:
rms(total) = 0.15677E-01 rms(broyden)= 0.15676E-01
rms(prec ) = 0.17185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
3.7119 3.7119 2.9835 2.6747 2.1968 2.1968 1.7462 1.7462 1.3183 1.3183
1.1994 1.1994 1.0158 1.0158 1.0012 0.8505 0.8505 0.6727 0.6727 0.4217
0.4217 0.5478 0.5478 0.7219 0.7219 0.7350 0.3197 0.6698 0.6171 0.6171
0.4548 0.5078 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.30397204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32889692
PAW double counting = 34909.91952169 -34240.37008301
entropy T*S EENTRO = -0.02004479
eigenvalues EBANDS = -2575.06978403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28707402 eV
energy without entropy = -444.26702923 energy(sigma->0) = -444.28039242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4291691E-03 (-0.1947135E-04)
number of electron 325.9999825 magnetization
augmentation part 9.1513942 magnetization
Broyden mixing:
rms(total) = 0.56703E-02 rms(broyden)= 0.55484E-02
rms(prec ) = 0.60071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
3.8004 3.8004 3.1807 2.3291 2.3291 2.3946 2.3946 2.1399 1.3786 1.3786
1.1576 1.1576 1.1623 0.8567 0.8567 0.9235 0.9235 0.7975 0.7975 0.6735
0.6735 0.5477 0.5477 0.4217 0.4217 0.7019 0.7019 0.3197 0.6187 0.6187
0.6305 0.5076 0.5076 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.51884687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32930542
PAW double counting = 34910.54259167 -34240.99496328
entropy T*S EENTRO = -0.02127491
eigenvalues EBANDS = -2574.85270644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28750319 eV
energy without entropy = -444.26622827 energy(sigma->0) = -444.28041155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1229579E-03 (-0.1181686E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1557376 magnetization
Broyden mixing:
rms(total) = 0.11981E-01 rms(broyden)= 0.11909E-01
rms(prec ) = 0.12506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
3.8024 3.8024 3.1031 2.5971 2.5971 2.2973 2.2973 2.1492 1.3642 1.3642
1.1424 1.1424 1.1761 0.8704 0.8704 0.9414 0.9414 0.8029 0.8029 0.6734
0.6734 0.4217 0.4217 0.5477 0.5477 0.7101 0.7101 0.3197 0.6182 0.6182
0.6346 0.4548 0.5076 0.5076 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.82464692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33305674
PAW double counting = 34916.16966487 -34246.62413046
entropy T*S EENTRO = -0.02252124
eigenvalues EBANDS = -2574.54744037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28762614 eV
energy without entropy = -444.26510491 energy(sigma->0) = -444.28011907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1423475E-03 (-0.2689595E-05)
number of electron 325.9999825 magnetization
augmentation part 9.1554373 magnetization
Broyden mixing:
rms(total) = 0.10700E-01 rms(broyden)= 0.10698E-01
rms(prec ) = 0.11255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
3.7984 3.7984 2.9579 2.9579 2.9157 2.4030 2.4030 1.9566 1.3616 1.3616
1.1049 1.1049 1.0711 1.0711 1.1792 0.9239 0.9239 0.7131 0.7131 0.6736
0.6736 0.7393 0.7393 0.4217 0.4217 0.5477 0.5477 0.7002 0.7002 0.3197
0.6206 0.6206 0.6146 0.5076 0.5076 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36758.89495948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33379392
PAW double counting = 34917.56489966 -34248.01945147
entropy T*S EENTRO = -0.02243398
eigenvalues EBANDS = -2574.47772370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28748380 eV
energy without entropy = -444.26504982 energy(sigma->0) = -444.28000580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1828048E-06 (-0.5324332E-06)
number of electron 325.9999825 magnetization
augmentation part 9.1554373 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.34651703
-Hartree energ DENC = -36759.01684330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33500481
PAW double counting = 34918.83605649 -34249.29147512
entropy T*S EENTRO = -0.02272000
eigenvalues EBANDS = -2574.35589772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28748361 eV
energy without entropy = -444.26476361 energy(sigma->0) = -444.27991028
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6369 2 -89.6811 3 -89.6381 4 -89.6525 5 -89.7751
6 -89.7894 7 -89.5182 8 -89.9831 9 -89.5244 10 -89.9755
11 -90.5022 12 -89.6135 13 -89.6543 14 -89.6164 15 -89.6916
16 -89.7588 17 -89.7514 18 -89.6185 19 -89.9722 20 -89.6160
21 -89.9805 22 -89.6349 23 -89.6924 24 -89.6363 25 -89.6457
26 -89.9094 27 -89.7581 28 -89.4900 29 -89.9855 30 -89.5031
31 -89.9765 32 -89.6177 33 -89.6526 34 -89.6195 35 -89.6989
36 -89.7118 37 -89.8973 38 -89.6497 39 -89.9714 40 -89.6556
41 -89.9826 42 -90.4581 43 -76.5338 44 -76.6251 45 -76.7748
46 -76.7791 47 -76.5358 48 -76.3631 49 -76.7772 50 -76.7752
51 -76.3578 52 -76.5759 53 -76.7720 54 -76.7766 55 -76.5848
56 -76.5407 57 -76.7777 58 -76.7731 59 -39.8374 60 -40.0799
61 -40.1134 62 -39.7608 63 -40.0526 64 -40.1092 65 -40.0841
66 -40.2261 67 -39.7452 68 -40.0866 69 -40.1093 70 -39.7547
71 -40.1113 72 -40.0802 73 -38.4010 74 -68.2927 75 -80.8809
76 -80.5687 77 -80.5508 78 -80.9652 79 -79.5578 80 -79.3991
E-fermi : -0.6423 XC(G=0): -5.5718 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
19.169 26.748 0.001 0.001 0.000 0.003 0.002 0.000
26.748 37.329 0.002 0.002 0.000 0.004 0.003 0.000
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0.002 0.003 -0.001 8.003 -0.000 -0.001 14.934 -0.000
0.000 0.000 -0.000 -0.000 8.003 -0.000 -0.000 14.934
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27992.54314-33385.48785 27440.22551 47.49741 -41.35387 -129.70075
Hartree 32420.66779-27112.75899 31447.82337 44.96989 -52.44815 -82.54666
E(xc) -1327.83252 -1329.40597 -1327.30200 0.06937 0.00765 -0.17804
Local -64661.87999 56221.96899-63116.45696 -107.78641 100.67892 191.34888
n-local 895.95223 907.76887 908.99077 -2.94030 1.92223 0.40119
augment -25.93640 -17.71803 -25.73821 1.81910 -1.38492 4.90501
Kinetic 4558.41416 4553.49948 4508.42442 16.76990 -8.20624 14.48373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5149428 -17.5768415 -19.4764381 0.3989595 -0.7843934 -1.2866374
in kB -2.6775329 -13.3892855 -14.8363169 0.3039102 -0.5975173 -0.9801053
external PRESSURE = -10.3010451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49878 7.77170 0.68484 -0.000513 -0.000669 0.007033
6.50139 9.75243 4.81949 -0.005021 0.003630 -0.010222
0.75039 7.77102 2.09290 0.000675 -0.002407 -0.008676
0.75283 9.70062 3.44559 -0.003339 -0.005477 0.006680
6.55083 13.70271 4.71949 -0.024921 -0.053215 -0.029694
0.79170 13.60505 3.33698 0.020021 0.018613 0.052352
6.50435 11.60242 0.70791 0.012304 0.001207 -0.008035
6.47111 5.80086 4.79069 0.003303 -0.000797 -0.003525
0.75963 11.60445 2.09117 0.013436 0.009984 -0.005548
0.72376 5.78378 3.40447 -0.000120 -0.001572 0.003617
2.62238 16.65766 5.67492 -0.112723 -0.216883 -0.069083
6.49950 7.78733 6.11575 0.003816 -0.002197 0.007648
6.50704 9.70803 10.17661 0.001698 -0.007777 -0.010116
0.75206 7.79392 7.51575 0.001947 -0.006074 -0.007889
0.76012 9.76926 8.80052 -0.001047 -0.005221 0.019108
6.50562 13.59444 10.28881 0.024894 0.036626 -0.069994
0.75191 13.69866 8.92225 0.036409 -0.251099 0.110397
6.51310 11.74969 6.09458 -0.000157 0.005633 0.007833
6.47142 5.78177 10.21676 0.003997 -0.000336 -0.005294
0.75839 11.75717 7.50637 -0.007452 0.078039 0.050734
0.72418 5.80312 8.83188 0.002483 -0.006877 0.004686
2.66603 7.77098 0.68543 0.000667 -0.000962 0.005033
2.67206 9.74426 4.81478 0.000619 0.021367 -0.008096
4.58243 7.77057 2.09091 0.001247 -0.001978 -0.005814
4.58876 9.70009 3.44284 0.000914 -0.014621 0.013250
2.71756 13.66400 4.70103 0.026263 0.033291 0.011241
4.64115 13.61620 3.33749 -0.021109 0.012740 0.031806
2.67973 11.60034 0.71598 0.000633 0.006851 -0.006548
2.64026 5.79699 4.78987 0.003302 0.000679 -0.003719
4.59746 11.61103 2.09986 0.000617 -0.019050 -0.026799
4.55576 5.78319 3.40255 0.001723 0.000605 0.004324
2.66694 7.78222 6.11586 0.003394 0.000361 0.007112
2.67393 9.70817 10.17970 -0.000785 -0.001437 -0.003036
4.58340 7.79061 7.51425 0.002114 -0.000489 -0.009039
4.59053 9.76234 8.80391 -0.002357 0.013742 0.010762
2.67137 13.58937 10.29990 -0.054438 -0.000381 -0.034653
4.57752 13.67099 8.92359 -0.031357 -0.122816 0.052958
2.67868 11.73213 6.10368 -0.011544 0.067306 0.000620
2.63891 5.78122 10.21767 0.004998 -0.000106 -0.005327
4.59712 11.74820 7.50440 -0.000373 0.034713 0.015926
4.55515 5.80128 8.83256 0.002375 -0.003503 0.005194
4.61800 16.68989 8.03450 -0.155010 -0.129532 -0.005264
2.75988 15.03216 5.62965 0.023967 -0.084609 -0.060307
0.85589 14.93018 2.29994 0.003565 0.020444 0.007425
2.55612 4.50048 5.86734 0.001344 -0.000920 -0.000071
0.63882 4.47545 2.34097 0.000841 -0.002818 0.000472
2.76787 14.90898 0.50056 0.033553 0.011258 0.005161
0.90743 15.11221 8.10190 -0.612294 0.936834 -0.325743
2.55491 4.47433 0.44552 0.001191 -0.002740 -0.001558
0.64070 4.51313 7.74650 0.001009 -0.005934 -0.000229
6.49106 15.07391 5.64466 -0.002789 0.030610 0.021714
4.70561 14.92169 2.27858 0.006425 0.007531 0.025016
6.38722 4.50620 5.87028 0.000392 -0.002291 -0.000463
4.47223 4.47448 2.33952 -0.000393 -0.001533 0.001818
6.60700 14.92288 0.48035 -0.002543 0.020648 0.011847
4.53504 15.06301 8.04578 0.033241 -0.063488 0.003182
6.38806 4.47542 0.44522 0.000512 -0.001362 -0.001634
4.47136 4.51101 7.74766 0.001090 -0.002590 0.000292
0.09185 15.02577 1.64689 -0.013669 -0.010165 -0.006877
7.14791 4.42310 6.52247 0.003148 -0.000384 0.000266
1.39763 4.38692 1.68924 0.002845 0.000269 -0.002177
2.00460 15.02649 1.15054 -0.004937 -0.005755 0.000062
0.19133 15.79443 7.96014 0.580275 -0.755099 0.251066
7.14590 4.38907 1.09870 0.003100 0.000076 -0.000707
1.40210 4.42646 7.09586 0.002344 -0.002037 -0.001102
7.22074 15.72791 5.64666 -0.010315 0.001064 -0.055565
3.93079 15.02559 1.63734 -0.012996 -0.008154 0.012810
3.31585 4.41701 6.52025 0.004803 0.000972 0.000251
5.23027 4.38679 1.68658 0.002411 0.001983 0.001285
5.84210 15.02641 1.13412 -0.018790 0.022479 0.019683
3.31378 4.38654 1.09739 0.002304 0.001253 0.000865
5.23261 4.42662 7.09635 0.003485 -0.002228 -0.000893
3.49795 18.37399 6.93550 0.017458 -0.090163 -0.004953
3.57350 17.33285 6.88177 -0.063023 -0.143584 0.096801
6.17086 17.05337 7.81725 0.107036 0.045195 0.000960
2.89428 17.21907 4.20389 0.035773 0.033523 0.111460
4.28192 17.24469 9.49242 0.048332 0.039067 0.052628
1.04726 16.95511 5.91222 -0.056419 0.049701 -0.098886
3.28683 20.07606 7.18953 0.091666 0.026132 -0.104406
4.37760 19.71660 5.95671 0.044472 0.446904 -0.051433
-----------------------------------------------------------------------------------
total drift: -0.016826 -0.009016 -0.021616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2874836140 eV
energy without entropy= -444.2647636135 energy(sigma->0) = -444.27991028
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.164 1.793
6 0.709 0.927 0.151 1.787
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.482 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.152 1.789
17 0.705 0.924 0.169 1.799
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.915 0.165 1.783
27 0.710 0.925 0.152 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.927 0.152 1.789
37 0.703 0.917 0.168 1.789
38 0.725 0.919 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.958 0.489 2.076
43 1.236 2.973 0.005 4.214
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.242 2.940 0.009 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.140 0.005 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.004 0.000 0.147
74 0.960 2.269 0.008 3.238
75 1.472 3.755 0.005 5.232
76 1.474 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.503 3.560 0.003 5.066
80 1.504 3.557 0.003 5.064
--------------------------------------------------
tot 61.81 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 851.008
User time (sec): 848.753
System time (sec): 2.256
Elapsed time (sec): 851.225
Maximum memory used (kb): 1611996.
Average memory used (kb): N/A
Minor page faults: 219184
Major page faults: 0
Voluntary context switches: 9452