./iterations/neb0_image09_iter60_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 21:37:20
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 0.850 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.850 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.340 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.876 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.626 0.700- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.754 0.656- 79 0.96
74 0.440 0.689 0.647- 42 1.69 11 1.73
75 0.782 0.682 0.718- 42 1.60
76 0.266 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.792 0.659- 73 0.96
80 0.554 0.660 0.451- 11 1.69
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)
0.849708880 0.307862580 0.062646420
0.850195430 0.385205910 0.444523980
0.099637630 0.307587320 0.192774500
0.100096140 0.383582130 0.318208630
0.861590280 0.542419560 0.439332560
0.104640040 0.537961510 0.304716370
0.849541980 0.458843770 0.065707390
0.845902290 0.229899550 0.442326240
0.100117650 0.458719260 0.193185270
0.095682740 0.229134360 0.313699360
0.353916340 0.659271500 0.516956620
0.850098270 0.308119850 0.565189400
0.850145960 0.384414900 0.938375940
0.100123710 0.309576100 0.694489160
0.100846300 0.388297050 0.812242630
0.851836430 0.537761460 0.951269190
0.103336080 0.543551590 0.820934560
0.851186980 0.464297670 0.560854510
0.846053090 0.229216670 0.942607750
0.101430760 0.467000760 0.690710670
0.096324600 0.230440970 0.814910970
0.349484500 0.307855000 0.062689070
0.350013280 0.385538890 0.444540160
0.599527180 0.308028040 0.192686110
0.600130180 0.383988320 0.318548360
0.354028800 0.541277780 0.434972830
0.609772110 0.541092390 0.310089230
0.353178110 0.458684850 0.068350100
0.345589650 0.229876840 0.442160840
0.603305480 0.460461360 0.197505400
0.595781340 0.229541500 0.313885450
0.349203470 0.308289350 0.564359780
0.350549790 0.384604410 0.939518260
0.599206350 0.308701310 0.693538850
0.599864980 0.386857370 0.812249270
0.353549780 0.536955330 0.953664090
0.600261420 0.541581910 0.819328240
0.351318800 0.464314030 0.560574300
0.346230800 0.229207330 0.942780140
0.600791040 0.465150680 0.691079910
0.595991470 0.229940800 0.814591370
0.587173520 0.663065990 0.746371800
0.340264610 0.592083120 0.525220360
0.112810060 0.589615070 0.208297450
0.334893070 0.178345540 0.540495440
0.084627920 0.177408420 0.215929260
0.363988540 0.589198070 0.047118170
0.110942450 0.604483400 0.779237380
0.334866950 0.177701220 0.041098200
0.084963790 0.179875190 0.713942100
0.875581870 0.590599830 0.538962080
0.617461570 0.591179510 0.209356630
0.834672970 0.178417870 0.540793790
0.585008130 0.177904100 0.215832770
0.861141970 0.590066270 0.044740760
0.591933140 0.597253540 0.744872990
0.834879030 0.177688240 0.040891860
0.584896570 0.179098440 0.714383380
0.012095110 0.594172690 0.149036170
0.933799020 0.175227740 0.601035850
0.183617650 0.173834950 0.155818840
0.263462080 0.594233690 0.106757060
0.113992880 0.625574800 0.700410720
0.933897840 0.174001430 0.100948920
0.184510480 0.175995950 0.654240060
0.947470390 0.622752480 0.528899300
0.514526440 0.595686530 0.152067110
0.434027720 0.174782320 0.600551790
0.684007210 0.174320240 0.155712020
0.761632560 0.594786280 0.105877100
0.433871560 0.174153510 0.101212840
0.684191670 0.175495950 0.654369920
0.433630700 0.754440170 0.656468270
0.439850370 0.688803130 0.647454970
0.782420800 0.681608270 0.717787220
0.265821460 0.683856520 0.393753440
0.547809800 0.678597890 0.887031570
0.140158540 0.660826560 0.584412650
0.437176780 0.792253910 0.658901170
0.553775340 0.659933550 0.451186100
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)
0.84970888 0.30786258 0.06264642
0.85019543 0.38520591 0.44452398
0.09963763 0.30758732 0.19277450
0.10009614 0.38358213 0.31820863
0.86159028 0.54241956 0.43933256
0.10464004 0.53796151 0.30471637
0.84954198 0.45884377 0.06570739
0.84590229 0.22989955 0.44232624
0.10011765 0.45871926 0.19318527
0.09568274 0.22913436 0.31369936
0.35391634 0.65927150 0.51695662
0.85009827 0.30811985 0.56518940
0.85014596 0.38441490 0.93837594
0.10012371 0.30957610 0.69448916
0.10084630 0.38829705 0.81224263
0.85183643 0.53776146 0.95126919
0.10333608 0.54355159 0.82093456
0.85118698 0.46429767 0.56085451
0.84605309 0.22921667 0.94260775
0.10143076 0.46700076 0.69071067
0.09632460 0.23044097 0.81491097
0.34948450 0.30785500 0.06268907
0.35001328 0.38553889 0.44454016
0.59952718 0.30802804 0.19268611
0.60013018 0.38398832 0.31854836
0.35402880 0.54127778 0.43497283
0.60977211 0.54109239 0.31008923
0.35317811 0.45868485 0.06835010
0.34558965 0.22987684 0.44216084
0.60330548 0.46046136 0.19750540
0.59578134 0.22954150 0.31388545
0.34920347 0.30828935 0.56435978
0.35054979 0.38460441 0.93951826
0.59920635 0.30870131 0.69353885
0.59986498 0.38685737 0.81224927
0.35354978 0.53695533 0.95366409
0.60026142 0.54158191 0.81932824
0.35131880 0.46431403 0.56057430
0.34623080 0.22920733 0.94278014
0.60079104 0.46515068 0.69107991
0.59599147 0.22994080 0.81459137
0.58717352 0.66306599 0.74637180
0.34026461 0.59208312 0.52522036
0.11281006 0.58961507 0.20829745
0.33489307 0.17834554 0.54049544
0.08462792 0.17740842 0.21592926
0.36398854 0.58919807 0.04711817
0.11094245 0.60448340 0.77923738
0.33486695 0.17770122 0.04109820
0.08496379 0.17987519 0.71394210
0.87558187 0.59059983 0.53896208
0.61746157 0.59117951 0.20935663
0.83467297 0.17841787 0.54079379
0.58500813 0.17790410 0.21583277
0.86114197 0.59006627 0.04474076
0.59193314 0.59725354 0.74487299
0.83487903 0.17768824 0.04089186
0.58489657 0.17909844 0.71438338
0.01209511 0.59417269 0.14903617
0.93379902 0.17522774 0.60103585
0.18361765 0.17383495 0.15581884
0.26346208 0.59423369 0.10675706
0.11399288 0.62557480 0.70041072
0.93389784 0.17400143 0.10094892
0.18451048 0.17599595 0.65424006
0.94747039 0.62275248 0.52889930
0.51452644 0.59568653 0.15206711
0.43402772 0.17478232 0.60055179
0.68400721 0.17432024 0.15571202
0.76163256 0.59478628 0.10587710
0.43387156 0.17415351 0.10121284
0.68419167 0.17549595 0.65436992
0.43363070 0.75444017 0.65646827
0.43985037 0.68880313 0.64745497
0.78242080 0.68160827 0.71778722
0.26582146 0.68385652 0.39375344
0.54780980 0.67859789 0.88703157
0.14015854 0.66082656 0.58441265
0.43717678 0.79225391 0.65890117
0.55377534 0.65993355 0.45118610
position of ions in cartesian coordinates (Angst):
6.51140412 7.79698927 0.67891554
6.51513260 9.75580192 4.81742195
0.76353312 7.79001798 2.08914738
0.76704673 9.71467774 3.44850966
6.60245247 13.73742626 4.76116118
0.80186709 13.62452079 3.30229053
6.51012515 11.62076909 0.71208807
6.48223384 5.82248198 4.79360447
0.76721156 11.61761572 2.09359900
0.73322640 5.80310263 3.39964153
2.71209631 16.69684186 5.60239330
6.51438805 7.80350495 6.12510448
6.51475351 9.73576864 10.16942404
0.76725800 7.84038622 7.52635959
0.77279528 9.83408875 8.80248456
6.52770775 13.61945429 10.30915154
0.79187471 13.76609628 8.89668127
6.52273095 11.75889565 6.07812615
6.48338943 5.80518723 10.21528526
0.77727406 11.82735465 7.48541112
0.73814504 5.83619409 8.83140206
2.67813467 7.79679730 0.67937775
2.68218677 9.76423504 4.81759729
4.59423673 7.80117975 2.08818947
4.59885758 9.72496499 3.45219140
2.71295810 13.70850931 4.71391365
4.67274466 13.70381409 3.36051761
2.70643917 11.61674425 0.74072780
2.64828805 5.82190683 4.79181198
4.62319022 11.66173650 2.14041737
4.56553199 5.81341394 3.40165823
2.67598111 7.80779774 6.11611367
2.68629810 9.74056821 10.18180366
4.59177818 7.81823112 7.51606084
4.59682533 9.79762712 8.80255652
2.70928732 13.59903808 10.33510570
4.59986329 13.71621177 8.87927316
2.69219110 11.75930999 6.07508944
2.65320124 5.80495068 10.21715350
4.60392182 11.78049915 7.48941267
4.56714223 5.82352669 8.82793847
4.49956940 16.79294188 8.08862525
2.60748173 14.99521551 5.69194960
0.86447477 14.93270919 2.25737362
2.56631908 4.51681482 5.85748961
0.64851221 4.49308113 2.34008153
2.78928058 14.92214816 0.51063186
0.85016309 15.30926749 8.44479809
2.56611892 4.50049664 0.44539188
0.65108602 4.55555504 7.73717616
6.70967143 14.95764941 5.84087219
4.73166976 14.97233051 2.26885223
6.39618244 4.51864666 5.86072291
4.48297580 4.50563482 2.33903585
6.59901703 14.94413637 0.48486725
4.53604285 15.12616260 8.07238226
6.39776149 4.50016790 0.44315572
4.48212091 4.53588291 7.74195843
0.09268604 15.04813638 1.61514372
7.15579527 4.43785279 6.51358178
1.40708041 4.40257871 1.68864928
2.01893627 15.04968128 1.15695402
0.87353884 15.84343250 7.59053308
7.15655254 4.40679502 1.09400969
1.41392226 4.45730863 7.09016963
7.26056035 15.77195386 5.73181923
3.94286756 15.08647620 1.64799081
3.32599782 4.42657199 6.50833589
5.24161565 4.41486926 1.68749165
5.83646647 15.06367628 1.14741766
3.32480115 4.41064662 1.09686986
5.24302919 4.44464553 7.09157696
3.32295542 19.10710263 7.11431732
3.37061737 17.44476583 7.01663785
5.99576883 17.26254737 7.77884673
2.03701643 17.31948700 4.26720841
4.19792128 17.18630588 9.61299175
1.07404891 16.73622562 6.33343184
3.35012938 20.06478098 7.14068329
4.24363581 16.71360907 4.88962107
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2347
Maximum index for augmentation-charges 4212 (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) : 0.2096530E+04 (-0.1161104E+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 = 24072.98162489
-Hartree energ DENC = -38247.54353287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21799252
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00546376
eigenvalues EBANDS = -539.21880414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.53009705 eV
energy without entropy = 2096.52463329 energy(sigma->0) = 2096.52827580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2235990E+04 (-0.2143725E+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 = 24072.98162489
-Hartree energ DENC = -38247.54353287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21799252
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02115253
eigenvalues EBANDS = -2775.22410844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.45951847 eV
energy without entropy = -139.48067101 energy(sigma->0) = -139.46656932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3266639E+03 (-0.3231849E+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 = 24072.98162489
-Hartree energ DENC = -38247.54353287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21799252
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01490656
eigenvalues EBANDS = -3101.85190135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.12337048 eV
energy without entropy = -466.10846392 energy(sigma->0) = -466.11840163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1305303E+02 (-0.1299831E+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 = 24072.98162489
-Hartree energ DENC = -38247.54353287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21799252
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01659292
eigenvalues EBANDS = -3114.90324955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.17640504 eV
energy without entropy = -479.15981212 energy(sigma->0) = -479.17087406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4789375E+00 (-0.4786755E+00)
number of electron 325.9999830 magnetization
augmentation part 12.2041400 magnetization
Broyden mixing:
rms(total) = 0.42678E+01 rms(broyden)= 0.42644E+01
rms(prec ) = 0.44510E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38247.54353287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21799252
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01662494
eigenvalues EBANDS = -3115.38215505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.65534256 eV
energy without entropy = -479.63871762 energy(sigma->0) = -479.64980091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3252947E+02 (-0.1426345E+02)
number of electron 325.9999849 magnetization
augmentation part 9.4546724 magnetization
Broyden mixing:
rms(total) = 0.27122E+01 rms(broyden)= 0.27103E+01
rms(prec ) = 0.27735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38652.96193698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44186071
PAW double counting = 19889.71053775 -19220.72076041
entropy T*S EENTRO = 0.01099191
eigenvalues EBANDS = -2697.47006613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.12587404 eV
energy without entropy = -447.13686595 energy(sigma->0) = -447.12953801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1982559E+01 (-0.7595784E+01)
number of electron 325.9999863 magnetization
augmentation part 9.1027527 magnetization
Broyden mixing:
rms(total) = 0.13679E+01 rms(broyden)= 0.13661E+01
rms(prec ) = 0.14350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
1.1929 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38709.33129636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47749538
PAW double counting = 26856.98626006 -26188.05092621
entropy T*S EENTRO = -0.01581394
eigenvalues EBANDS = -2647.03765087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.10843285 eV
energy without entropy = -449.09261891 energy(sigma->0) = -449.10316153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2872720E+01 (-0.8120028E+00)
number of electron 325.9999854 magnetization
augmentation part 9.0932028 magnetization
Broyden mixing:
rms(total) = 0.84967E+00 rms(broyden)= 0.84805E+00
rms(prec ) = 0.90009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
1.4708 1.1519 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38717.14500983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00209104
PAW double counting = 30774.00266430 -30104.63891161
entropy T*S EENTRO = -0.02380706
eigenvalues EBANDS = -2639.29623885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23571292 eV
energy without entropy = -446.21190586 energy(sigma->0) = -446.22777723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5738191E+00 (-0.1425120E+01)
number of electron 325.9999859 magnetization
augmentation part 9.4080944 magnetization
Broyden mixing:
rms(total) = 0.47866E+00 rms(broyden)= 0.47587E+00
rms(prec ) = 0.55505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.1809 0.9654 0.9654 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38737.23388810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74190539
PAW double counting = 33153.61752477 -32484.13487811
entropy T*S EENTRO = -0.00753902
eigenvalues EBANDS = -2621.65615609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80953207 eV
energy without entropy = -446.80199305 energy(sigma->0) = -446.80701906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.7900815E+00 (-0.6348752E-01)
number of electron 325.9999855 magnetization
augmentation part 9.1980578 magnetization
Broyden mixing:
rms(total) = 0.34645E+00 rms(broyden)= 0.34416E+00
rms(prec ) = 0.38247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.2483 1.0827 1.0827 0.8628 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38763.38122350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47109861
PAW double counting = 34902.11787410 -34232.88025054
entropy T*S EENTRO = -0.05060509
eigenvalues EBANDS = -2597.15984328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01945061 eV
energy without entropy = -445.96884552 energy(sigma->0) = -446.00258224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1515500E+00 (-0.2838153E+00)
number of electron 325.9999861 magnetization
augmentation part 9.3205562 magnetization
Broyden mixing:
rms(total) = 0.41837E+00 rms(broyden)= 0.41592E+00
rms(prec ) = 0.48796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.3096 1.5144 0.9486 0.9486 0.5636 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38769.04316567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90644333
PAW double counting = 34943.18307008 -34273.89193386
entropy T*S EENTRO = 0.01683095
eigenvalues EBANDS = -2592.20574457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17100064 eV
energy without entropy = -446.18783159 energy(sigma->0) = -446.17661095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1677154E+00 (-0.1033297E+00)
number of electron 325.9999856 magnetization
augmentation part 9.1433111 magnetization
Broyden mixing:
rms(total) = 0.27395E+00 rms(broyden)= 0.27072E+00
rms(prec ) = 0.30776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.3921 2.3921 0.9909 0.9909 0.9611 0.5182 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38767.70615764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10959240
PAW double counting = 34955.83225681 -34286.49738489
entropy T*S EENTRO = -0.05737698
eigenvalues EBANDS = -2593.54771402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00328521 eV
energy without entropy = -445.94590823 energy(sigma->0) = -445.98415955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3410726E-01 (-0.1249726E+00)
number of electron 325.9999860 magnetization
augmentation part 9.3136120 magnetization
Broyden mixing:
rms(total) = 0.32054E+00 rms(broyden)= 0.31868E+00
rms(prec ) = 0.37180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.4112 2.4112 0.9602 0.9602 0.8803 0.7677 0.4883 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38764.68925382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84354789
PAW double counting = 34634.67392738 -33965.17336116
entropy T*S EENTRO = -0.02753402
eigenvalues EBANDS = -2596.52821783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03739248 eV
energy without entropy = -446.00985845 energy(sigma->0) = -446.02821447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6897921E-01 (-0.4582558E-01)
number of electron 325.9999857 magnetization
augmentation part 9.2209782 magnetization
Broyden mixing:
rms(total) = 0.67156E-01 rms(broyden)= 0.63412E-01
rms(prec ) = 0.72410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.4327 2.4327 1.2984 0.9311 0.9311 0.7735 0.7735 0.4720 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38764.02419701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95592587
PAW double counting = 34642.97855088 -33973.48359778
entropy T*S EENTRO = -0.07749754
eigenvalues EBANDS = -2597.18109678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96841326 eV
energy without entropy = -445.89091572 energy(sigma->0) = -445.94258075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5910531E-02 (-0.1193428E-02)
number of electron 325.9999857 magnetization
augmentation part 9.2265534 magnetization
Broyden mixing:
rms(total) = 0.28544E-01 rms(broyden)= 0.28499E-01
rms(prec ) = 0.32949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
2.7071 2.5077 1.2941 0.9707 0.9707 0.8191 0.8191 0.7856 0.4746 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38764.65691374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02049201
PAW double counting = 34641.40528438 -33971.90858261
entropy T*S EENTRO = -0.07998528
eigenvalues EBANDS = -2596.61811765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97432379 eV
energy without entropy = -445.89433852 energy(sigma->0) = -445.94766204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1418565E-02 (-0.5801318E-03)
number of electron 325.9999857 magnetization
augmentation part 9.2370104 magnetization
Broyden mixing:
rms(total) = 0.19248E-01 rms(broyden)= 0.19056E-01
rms(prec ) = 0.23697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
3.0124 2.3729 1.7452 0.9617 0.9617 0.7896 0.7896 0.7871 0.6459 0.4713
0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38764.39316631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03098325
PAW double counting = 34595.75168442 -33926.24048304
entropy T*S EENTRO = -0.07874058
eigenvalues EBANDS = -2596.90951919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97574236 eV
energy without entropy = -445.89700178 energy(sigma->0) = -445.94949550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1695712E-02 (-0.1106693E-03)
number of electron 325.9999857 magnetization
augmentation part 9.2338536 magnetization
Broyden mixing:
rms(total) = 0.11382E-01 rms(broyden)= 0.11380E-01
rms(prec ) = 0.14585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
3.1669 2.2906 2.2906 0.9375 0.9375 0.9885 0.9885 0.7652 0.7652 0.3003
0.4706 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38764.36316717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05744509
PAW double counting = 34585.55800577 -33916.05250405
entropy T*S EENTRO = -0.07960649
eigenvalues EBANDS = -2596.96111031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97743807 eV
energy without entropy = -445.89783158 energy(sigma->0) = -445.95090257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3396372E-02 (-0.3567337E-03)
number of electron 325.9999858 magnetization
augmentation part 9.2412737 magnetization
Broyden mixing:
rms(total) = 0.42218E-01 rms(broyden)= 0.42151E-01
rms(prec ) = 0.49369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
3.5009 2.3182 2.3182 1.3417 0.9348 0.9348 0.9449 0.9449 0.7497 0.7497
0.3004 0.4728 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38764.10424401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05717209
PAW double counting = 34581.81514497 -33912.31759242
entropy T*S EENTRO = -0.07830611
eigenvalues EBANDS = -2597.21650806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98083444 eV
energy without entropy = -445.90252833 energy(sigma->0) = -445.95473241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1900358E-02 (-0.1749556E-02)
number of electron 325.9999857 magnetization
augmentation part 9.2204475 magnetization
Broyden mixing:
rms(total) = 0.42498E-01 rms(broyden)= 0.42087E-01
rms(prec ) = 0.48590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.1437 2.6059 2.6059 1.8190 0.8989 0.8989 0.9426 0.9426 0.8387 0.8387
0.3004 0.6444 0.4788 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38763.43933102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05458111
PAW double counting = 34582.63590992 -33913.13613526
entropy T*S EENTRO = -0.07915959
eigenvalues EBANDS = -2597.88209906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98273480 eV
energy without entropy = -445.90357521 energy(sigma->0) = -445.95634827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5384151E-03 (-0.1522967E-03)
number of electron 325.9999857 magnetization
augmentation part 9.2311814 magnetization
Broyden mixing:
rms(total) = 0.57891E-02 rms(broyden)= 0.55375E-02
rms(prec ) = 0.63752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
3.9993 2.8653 2.3795 1.8944 1.0245 1.0245 1.0037 1.0037 0.8494 0.8494
0.7246 0.7246 0.3004 0.4775 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38763.19706404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04070372
PAW double counting = 34584.66585039 -33915.16330782
entropy T*S EENTRO = -0.07927046
eigenvalues EBANDS = -2598.11368410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98327322 eV
energy without entropy = -445.90400275 energy(sigma->0) = -445.95684973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1192484E-02 (-0.5396478E-04)
number of electron 325.9999857 magnetization
augmentation part 9.2323453 magnetization
Broyden mixing:
rms(total) = 0.28799E-02 rms(broyden)= 0.27993E-02
rms(prec ) = 0.31391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
4.9880 2.8309 2.4123 1.6709 1.1829 1.1829 0.9796 0.9796 0.8672 0.8672
0.3004 0.7685 0.7685 0.7451 0.4784 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38763.13336285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04900935
PAW double counting = 34585.57685608 -33916.07494115
entropy T*S EENTRO = -0.07950119
eigenvalues EBANDS = -2598.18602504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98446570 eV
energy without entropy = -445.90496451 energy(sigma->0) = -445.95796531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4642340E-03 (-0.2272778E-04)
number of electron 325.9999857 magnetization
augmentation part 9.2334380 magnetization
Broyden mixing:
rms(total) = 0.98598E-02 rms(broyden)= 0.98318E-02
rms(prec ) = 0.11279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
5.2156 2.9659 2.4268 1.6633 0.9762 0.9762 1.1754 1.1754 0.9196 0.9196
0.8565 0.8565 0.3004 0.6963 0.6963 0.4783 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38763.06914848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04850021
PAW double counting = 34586.79008892 -33917.28849410
entropy T*S EENTRO = -0.07939920
eigenvalues EBANDS = -2598.24997638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98492993 eV
energy without entropy = -445.90553074 energy(sigma->0) = -445.95846354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1597437E-03 (-0.2135882E-04)
number of electron 325.9999857 magnetization
augmentation part 9.2311026 magnetization
Broyden mixing:
rms(total) = 0.21849E-02 rms(broyden)= 0.20682E-02
rms(prec ) = 0.24322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
6.0093 2.9035 2.3611 1.8527 1.8527 1.1105 1.1105 0.9683 0.9683 0.8564
0.8564 0.3004 0.8186 0.8186 0.7323 0.7323 0.4789 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.95011744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04593036
PAW double counting = 34587.68649218 -33918.18447269
entropy T*S EENTRO = -0.07953972
eigenvalues EBANDS = -2598.36688146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98508968 eV
energy without entropy = -445.90554996 energy(sigma->0) = -445.95857644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1936200E-03 (-0.5181744E-05)
number of electron 325.9999857 magnetization
augmentation part 9.2317392 magnetization
Broyden mixing:
rms(total) = 0.70398E-03 rms(broyden)= 0.70265E-03
rms(prec ) = 0.80603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
6.5844 3.1770 2.4083 2.4083 1.4837 1.1100 1.1100 0.9958 0.9958 0.8637
0.8637 1.0593 0.3004 0.7990 0.7990 0.8187 0.7257 0.4789 0.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.89808338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04460738
PAW double counting = 34587.02665805 -33917.52465015
entropy T*S EENTRO = -0.07949369
eigenvalues EBANDS = -2598.41782060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98528330 eV
energy without entropy = -445.90578961 energy(sigma->0) = -445.95878540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1366187E-03 (-0.1625651E-05)
number of electron 325.9999857 magnetization
augmentation part 9.2311441 magnetization
Broyden mixing:
rms(total) = 0.22640E-02 rms(broyden)= 0.22584E-02
rms(prec ) = 0.26271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
7.2230 2.8008 2.8008 2.5824 1.1192 1.1192 1.3761 1.2017 0.9891 0.9891
0.8669 0.8669 0.3004 0.9326 0.8219 0.8219 0.8054 0.7071 0.4789 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.88759272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04634157
PAW double counting = 34587.68182414 -33918.18027485
entropy T*S EENTRO = -0.07950369
eigenvalues EBANDS = -2598.42971347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98541992 eV
energy without entropy = -445.90591623 energy(sigma->0) = -445.95891869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4549698E-04 (-0.5327114E-06)
number of electron 325.9999857 magnetization
augmentation part 9.2313276 magnetization
Broyden mixing:
rms(total) = 0.10655E-02 rms(broyden)= 0.10638E-02
rms(prec ) = 0.12476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
7.3642 3.3096 2.5628 2.5628 1.1410 1.1410 1.4081 1.3284 1.3284 1.0122
1.0122 0.8672 0.8672 0.3004 0.8108 0.8108 0.8103 0.7602 0.7035 0.4789
0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.87537459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04631023
PAW double counting = 34587.12907988 -33917.62732070
entropy T*S EENTRO = -0.07949161
eigenvalues EBANDS = -2598.44216771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98546541 eV
energy without entropy = -445.90597380 energy(sigma->0) = -445.95896821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3501743E-04 (-0.1043701E-05)
number of electron 325.9999857 magnetization
augmentation part 9.2320915 magnetization
Broyden mixing:
rms(total) = 0.16867E-02 rms(broyden)= 0.16726E-02
rms(prec ) = 0.19356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
7.6131 3.5808 3.0065 2.3978 1.9943 1.9255 1.1496 1.1496 0.3004 1.0041
1.0041 0.8603 0.8603 0.9954 0.9954 0.8339 0.8339 0.8007 0.8007 0.6947
0.4789 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.86184214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04543121
PAW double counting = 34587.06519866 -33917.56339807
entropy T*S EENTRO = -0.07946833
eigenvalues EBANDS = -2598.45492085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98550043 eV
energy without entropy = -445.90603210 energy(sigma->0) = -445.95901099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2835342E-04 (-0.6221512E-06)
number of electron 325.9999857 magnetization
augmentation part 9.2316425 magnetization
Broyden mixing:
rms(total) = 0.26043E-03 rms(broyden)= 0.24115E-03
rms(prec ) = 0.27361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
7.7306 4.0982 2.7665 2.4244 2.4244 1.5125 1.1252 1.1252 1.0584 1.0584
1.0129 1.0129 0.8671 0.8671 0.3004 0.8259 0.8259 0.8316 0.8316 0.8063
0.7124 0.4789 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.84409963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04569007
PAW double counting = 34587.02362356 -33917.52197635
entropy T*S EENTRO = -0.07948913
eigenvalues EBANDS = -2598.47277640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98552879 eV
energy without entropy = -445.90603966 energy(sigma->0) = -445.95903241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5561134E-05 (-0.6405852E-07)
number of electron 325.9999857 magnetization
augmentation part 9.2316425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24072.98162489
-Hartree energ DENC = -38762.84550467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04605937
PAW double counting = 34587.19178051 -33917.69025474
entropy T*S EENTRO = -0.07948970
eigenvalues EBANDS = -2598.47162421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98553435 eV
energy without entropy = -445.90604465 energy(sigma->0) = -445.95903778
--------------------------------------------------------------------------------------------------------
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 -89.9417 2 -89.9436 3 -89.9352 4 -89.9283 5 -90.0745
6 -90.1018 7 -89.8179 8 -90.2825 9 -89.8121 10 -90.2745
11 -89.7377 12 -89.9013 13 -89.9409 14 -89.9291 15 -90.0199
16 -90.2431 17 -90.1776 18 -89.9247 19 -90.2693 20 -89.9783
21 -90.2843 22 -89.9370 23 -89.9496 24 -89.9393 25 -89.9168
26 -90.0092 27 -90.1629 28 -89.8092 29 -90.2844 30 -89.8368
31 -90.2771 32 -89.9043 33 -89.9464 34 -89.9157 35 -89.9922
36 -90.2055 37 -90.3113 38 -89.9168 39 -90.2661 40 -89.9823
41 -90.2812 42 -90.0244 43 -76.0695 44 -76.8578 45 -77.0552
46 -77.0554 47 -76.8096 48 -76.2116 49 -77.0551 50 -77.0631
51 -76.3779 52 -76.8418 53 -77.0461 54 -77.0546 55 -76.8381
56 -76.5282 57 -77.0586 58 -77.0512 59 -40.0311 60 -40.3636
61 -40.3915 62 -39.9435 63 -39.2188 64 -40.3918 65 -40.3672
66 -39.8803 67 -40.0098 68 -40.3762 69 -40.3884 70 -39.9068
71 -40.3893 72 -40.3599 73 -37.7867 74 -67.8364 75 -80.1913
76 -79.4257 77 -80.2498 78 -79.5813 79 -77.8523 80 -79.1341
E-fermi : -0.9576 XC(G=0): -5.5306 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6352 2.00000
2 -24.1347 2.00000
3 -23.9893 2.00000
4 -23.2903 2.00000
5 -22.9085 2.00000
6 -22.2084 2.00000
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130 -3.5661 2.00000
131 -3.5278 2.00000
132 -3.4723 2.00000
133 -3.3523 2.00000
134 -3.2897 2.00000
135 -3.2375 2.00000
136 -3.2198 2.00000
137 -2.9069 2.00000
138 -2.6896 2.00000
139 -2.6770 2.00000
140 -2.6180 2.00000
141 -2.5079 2.00000
142 -2.4324 2.00000
143 -2.4152 2.00000
144 -2.3845 2.00000
145 -2.3767 2.00000
146 -2.3213 2.00000
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148 -2.2982 2.00000
149 -2.2675 2.00000
150 -2.1580 2.00000
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152 -2.0590 2.00000
153 -2.0481 2.00000
154 -2.0334 2.00000
155 -2.0287 2.00000
156 -1.9122 2.00000
157 -1.8533 2.00000
158 -1.7290 2.00000
159 -1.6468 2.00001
160 -1.5241 2.00046
161 -1.0879 1.88351
162 -0.9998 1.34889
163 -0.9805 1.19237
164 -0.6571 -0.05510
165 0.2274 -0.00000
166 0.5503 -0.00000
167 0.5561 -0.00000
168 0.6178 -0.00000
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170 0.6259 -0.00000
171 0.8072 -0.00000
172 0.8421 -0.00000
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174 0.8982 -0.00000
175 0.9916 -0.00000
176 1.0921 -0.00000
177 1.1467 -0.00000
178 1.2808 -0.00000
179 1.5321 -0.00000
180 1.5391 -0.00000
181 1.6280 -0.00000
182 1.6440 -0.00000
183 1.9773 -0.00000
184 1.9920 -0.00000
185 2.0493 -0.00000
186 2.1296 -0.00000
187 2.1862 -0.00000
188 2.2317 -0.00000
189 2.3178 -0.00000
190 2.3512 -0.00000
191 2.3799 -0.00000
192 2.4005 -0.00000
193 2.4494 -0.00000
194 2.4896 -0.00000
195 2.5414 -0.00000
196 2.7104 -0.00000
197 2.7228 -0.00000
198 2.7641 -0.00000
199 2.9134 -0.00000
200 2.9927 -0.00000
201 3.0834 -0.00000
202 3.0978 -0.00000
203 3.1063 -0.00000
204 3.1422 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6344 2.00000
2 -24.1338 2.00000
3 -23.9890 2.00000
4 -23.2912 2.00000
5 -22.9067 2.00000
6 -22.2073 2.00000
7 -21.6384 2.00000
8 -21.6349 2.00000
9 -21.6048 2.00000
10 -21.6021 2.00000
11 -21.5199 2.00000
12 -21.4975 2.00000
13 -20.9466 2.00000
14 -20.9440 2.00000
15 -20.9078 2.00000
16 -20.9040 2.00000
17 -20.6682 2.00000
18 -20.6558 2.00000
19 -20.6180 2.00000
20 -20.5091 2.00000
21 -20.3066 2.00000
22 -20.0477 2.00000
23 -14.7868 2.00000
24 -11.9130 2.00000
25 -11.9119 2.00000
26 -11.2700 2.00000
27 -11.2573 2.00000
28 -11.0270 2.00000
29 -11.0213 2.00000
30 -10.9075 2.00000
31 -10.9060 2.00000
32 -10.7169 2.00000
33 -10.7002 2.00000
34 -10.5870 2.00000
35 -10.5541 2.00000
36 -10.3790 2.00000
37 -10.3718 2.00000
38 -10.3341 2.00000
39 -10.3258 2.00000
40 -9.7798 2.00000
41 -9.7550 2.00000
42 -9.6455 2.00000
43 -9.6363 2.00000
44 -9.5831 2.00000
45 -9.4815 2.00000
46 -9.4757 2.00000
47 -9.4153 2.00000
48 -9.3532 2.00000
49 -9.2403 2.00000
50 -8.7464 2.00000
51 -8.7052 2.00000
52 -8.5800 2.00000
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55 -8.4419 2.00000
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65 -7.0151 2.00000
66 -6.9474 2.00000
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70 -6.5612 2.00000
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80 -5.8557 2.00000
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100 -4.9487 2.00000
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128 -3.7424 2.00000
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139 -3.1314 2.00000
140 -3.1066 2.00000
141 -3.0590 2.00000
142 -2.9920 2.00000
143 -2.9577 2.00000
144 -2.8781 2.00000
145 -2.6396 2.00000
146 -2.5453 2.00000
147 -2.4181 2.00000
148 -2.4146 2.00000
149 -2.3033 2.00000
150 -2.2892 2.00000
151 -2.2205 2.00000
152 -2.2166 2.00000
153 -2.1234 2.00000
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160 -1.8612 2.00000
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162 -1.7315 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -23.9889 2.00000
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160 -1.3377 2.02177
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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
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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 30246.90860-36031.74056 29857.74769 63.46572 40.99242 -1.05706
Hartree 34660.19047-29659.94975 33762.65399 16.16559 57.89437 14.18434
E(xc) -1328.14296 -1329.75437 -1327.48030 0.29485 -0.20524 -0.25103
Local -69165.69036 61426.71867-67842.58368 -77.03306 -107.61576 -21.32649
n-local 888.40500 907.90116 908.30685 -1.06607 0.46393 4.01031
augment -22.24425 -20.94695 -24.05745 -0.31377 0.49890 0.86173
Kinetic 4568.22405 4544.73997 4502.70198 -2.59244 8.34642 2.71239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7927865 -18.4751805 -18.1542578 -1.0791970 0.3750482 -0.8658106
in kB -5.9362112 -14.0736016 -13.8291365 -0.8220861 0.2856956 -0.6595375
external PRESSURE = -11.2796498 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.919E+00 0.463E+01 0.366E-04 -.165E-03 -.117E-04
-.208E+02 -.128E+03 0.277E+02 0.250E+02 0.135E+03 -.282E+02 -.426E+01 -.653E+01 0.625E+00 -.484E-04 0.709E-03 0.312E-03
0.390E+02 -.850E+02 0.295E+02 -.443E+02 0.860E+02 -.338E+02 0.527E+01 -.104E+01 0.427E+01 0.378E-04 0.564E-03 0.352E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.870E+00 -.468E+01 0.497E-04 -.170E-03 0.271E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.367E-04 -.304E-03 -.494E-04
0.322E+02 -.863E+02 -.306E+02 -.370E+02 0.873E+02 0.349E+02 0.482E+01 -.104E+01 -.429E+01 -.162E-03 0.534E-03 0.654E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.868E+00 -.470E+01 0.466E-04 -.306E-03 0.503E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.871E+00 0.466E+01 0.430E-04 -.166E-03 -.253E-04
0.681E+01 -.484E+02 -.307E+01 -.710E+01 0.401E+02 0.278E+01 0.247E+00 0.766E+01 0.210E+00 0.736E-04 -.161E-02 -.911E-04
0.299E+02 -.595E+03 -.612E+02 -.357E+02 0.609E+03 0.615E+02 0.581E+01 -.141E+02 -.198E+00 0.353E-03 0.413E-04 0.888E-03
-.209E+03 -.823E+03 -.471E+02 0.253E+03 0.838E+03 0.375E+02 -.441E+02 -.152E+02 0.958E+01 -.487E-02 0.295E-02 -.302E-02
0.125E+03 -.868E+03 0.334E+03 -.143E+03 0.886E+03 -.371E+03 0.180E+02 -.185E+02 0.367E+02 0.235E-02 0.220E-02 0.535E-02
0.377E+02 -.803E+03 -.319E+03 -.470E+02 0.816E+03 0.363E+03 0.926E+01 -.130E+02 -.443E+02 -.198E-02 0.273E-02 -.696E-02
0.189E+03 -.749E+03 -.292E+02 -.211E+03 0.759E+03 0.354E+02 0.217E+02 -.990E+01 -.608E+01 0.551E-02 0.540E-02 0.307E-02
0.926E+01 -.815E+03 -.215E+02 -.798E+01 0.865E+03 0.227E+02 -.126E+01 -.485E+02 -.112E+01 0.935E-04 -.601E-02 -.269E-03
-.238E+03 -.702E+03 0.230E+03 0.271E+03 0.705E+03 -.246E+03 -.329E+02 -.342E+01 0.154E+02 -.212E-02 0.572E-02 0.846E-02
-----------------------------------------------------------------------------------------------
-.747E+02 0.731E+02 0.348E+02 0.114E-12 -.159E-11 -.256E-12 0.747E+02 -.731E+02 -.348E+02 -.105E-02 0.638E-01 0.748E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51140 7.79699 0.67892 0.001118 0.015912 0.007673
6.51513 9.75580 4.81742 -0.004192 0.015545 -0.000486
0.76353 7.79002 2.08915 0.001315 0.013275 -0.000695
0.76705 9.71468 3.44851 -0.015986 -0.002779 0.007217
6.60245 13.73743 4.76116 -0.037480 -0.025911 -0.009397
0.80187 13.62452 3.30229 0.077796 0.018846 0.017426
6.51013 11.62077 0.71209 -0.009945 0.003311 0.004808
6.48223 5.82248 4.79360 -0.001690 -0.008530 -0.006689
0.76721 11.61762 2.09360 -0.004788 -0.030119 -0.045834
0.73323 5.80310 3.39964 0.004187 -0.000723 0.004755
2.71210 16.69684 5.60239 -0.077359 0.032991 0.125109
6.51439 7.80350 6.12510 0.001021 0.001750 0.004625
6.51475 9.73577 10.16942 0.001676 0.010989 -0.011605
0.76726 7.84039 7.52636 -0.004110 -0.010002 -0.011285
0.77280 9.83409 8.80248 -0.003297 -0.007060 0.012324
6.52771 13.61945 10.30915 0.028284 0.025392 -0.013949
0.79187 13.76610 8.89668 0.018069 0.082251 -0.036893
6.52273 11.75890 6.07813 0.006551 -0.013469 -0.008653
6.48339 5.80519 10.21529 0.001202 -0.003018 -0.003602
0.77727 11.82735 7.48541 -0.011807 -0.008209 0.003808
0.73815 5.83619 8.83140 -0.001514 0.003411 0.000148
2.67813 7.79680 0.67938 0.005698 0.000691 0.010394
2.68219 9.76424 4.81760 0.010258 -0.033635 -0.055473
4.59424 7.80118 2.08819 0.003652 0.012595 -0.002061
4.59886 9.72496 3.45219 0.023017 0.011604 -0.012642
2.71296 13.70851 4.71391 0.014989 0.037116 0.053783
4.67274 13.70381 3.36052 -0.067227 0.063134 0.018174
2.70644 11.61674 0.74073 0.023817 -0.019846 0.023842
2.64829 5.82191 4.79181 0.002202 -0.009677 -0.013989
4.62319 11.66174 2.14042 -0.000828 0.003934 0.006796
4.56553 5.81341 3.40166 0.003788 0.006826 -0.001231
2.67598 7.80780 6.11611 0.001197 -0.037914 0.028782
2.68630 9.74057 10.18180 0.006596 0.003197 -0.013292
4.59178 7.81823 7.51606 0.008937 0.010574 -0.000478
4.59683 9.79763 8.80256 0.014198 -0.004126 0.006855
2.70929 13.59904 10.33511 -0.009588 0.014686 0.015042
4.59986 13.71621 8.87927 -0.017529 0.090781 -0.030935
2.69219 11.75931 6.07509 0.007414 0.029638 0.008142
2.65320 5.80495 10.21715 0.003856 -0.010910 -0.006142
4.60392 11.78050 7.48941 0.022985 -0.008531 -0.008015
4.56714 5.82353 8.82794 0.000727 -0.000106 0.003173
4.49957 16.79294 8.08863 -0.057393 0.036766 -0.068648
2.60748 14.99522 5.69195 0.009793 -0.079541 -0.149962
0.86447 14.93271 2.25737 -0.009160 -0.002720 0.012582
2.56632 4.51681 5.85749 -0.004284 0.008126 0.002421
0.64851 4.49308 2.34008 0.000810 0.004488 0.006430
2.78928 14.92215 0.51063 0.005622 0.005239 0.002125
0.85016 15.30927 8.44480 -0.023436 -0.045695 -0.021016
2.56612 4.50050 0.44539 -0.002429 -0.001953 -0.002239
0.65109 4.55556 7.73718 -0.000985 0.007194 0.005165
6.70967 14.95765 5.84087 0.029239 0.056909 0.012921
4.73167 14.97233 2.26885 -0.004794 -0.024766 0.020939
6.39618 4.51865 5.86072 0.000203 0.001100 -0.004025
4.48298 4.50563 2.33904 -0.000123 0.001992 0.007600
6.59902 14.94414 0.48487 0.008395 0.002111 -0.020128
4.53604 15.12616 8.07238 0.045531 -0.005021 0.028251
6.39776 4.50017 0.44316 0.000701 0.001810 -0.007080
4.48212 4.53588 7.74196 -0.001129 0.003850 0.005340
0.09269 15.04814 1.61514 -0.006157 0.014991 -0.020579
7.15580 4.43785 6.51358 0.003533 -0.003824 0.003008
1.40708 4.40258 1.68865 0.004219 0.000045 -0.000788
2.01894 15.04968 1.15695 -0.020049 0.000820 0.007997
0.87354 15.84343 7.59053 0.086328 -0.001981 -0.027930
7.15655 4.40680 1.09401 0.002822 -0.001757 0.001994
1.41392 4.45731 7.09017 0.005258 0.003819 -0.002817
7.26056 15.77195 5.73182 -0.027891 -0.042181 0.049444
3.94287 15.08648 1.64799 0.021651 -0.007015 -0.009921
3.32600 4.42657 6.50834 0.005123 0.007079 0.003491
5.24162 4.41487 1.68749 0.001535 -0.003107 -0.000458
5.83647 15.06368 1.14742 0.002523 -0.007128 0.012008
3.32480 4.41065 1.09687 0.004346 -0.002310 0.003122
5.24303 4.44465 7.09158 0.005276 -0.000845 0.000253
3.32296 19.10710 7.11432 -0.051933 -0.660283 -0.077150
3.37062 17.44477 7.01664 0.071771 -0.050991 0.063684
5.99577 17.26255 7.77885 -0.125406 -0.015919 0.046675
2.03702 17.31949 4.26721 -0.010115 0.010839 0.080549
4.19792 17.18631 9.61299 0.009395 0.001710 -0.127713
1.07405 16.73623 6.33343 0.016405 -0.045697 0.050869
3.35013 20.06478 7.14068 0.011520 0.789878 0.065671
4.24364 16.71361 4.88962 -0.033923 -0.229915 -0.021614
-----------------------------------------------------------------------------------
total drift: 0.036578 -0.012813 0.057167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9855343462 eV
energy without entropy= -445.9060446470 energy(sigma->0) = -445.95903778
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.920 0.174 1.799
6 0.714 0.920 0.154 1.787
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.889 0.453 1.939
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.917 0.060 1.700
16 0.718 0.903 0.153 1.775
17 0.708 0.906 0.185 1.799
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.923 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.922 0.182 1.810
27 0.715 0.902 0.151 1.768
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.719 0.907 0.154 1.780
37 0.707 0.903 0.175 1.786
38 0.727 0.921 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.945 0.475 2.049
43 1.244 2.950 0.006 4.200
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.951 0.008 4.200
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.008 0.001 0.145
74 1.009 2.072 0.006 3.087
75 1.475 3.746 0.006 5.227
76 1.473 3.750 0.005 5.229
77 1.474 3.748 0.006 5.227
78 1.471 3.739 0.003 5.213
79 1.471 3.752 0.007 5.230
80 1.475 3.732 0.004 5.211
--------------------------------------------------
tot 61.81 110.32 5.03 177.16
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 779.728
User time (sec): 777.980
System time (sec): 1.748
Elapsed time (sec): 779.856
Maximum memory used (kb): 1575076.
Average memory used (kb): N/A
Minor page faults: 175071
Major page faults: 0
Voluntary context switches: 8450