iterations/neb0_image02_iter48_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 18:57:46
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 0.849 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 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 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 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 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 0.099 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 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.65 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
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 0.348 0.385 0.445- 32 2.36 4 2.36 25 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 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 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 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 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 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.358 0.592 0.520- 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 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 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 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 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 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
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 0.519- 51 0.98
67 0.513 0.593 0.152- 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 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.455 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.438 0.792 0.656- 80 1.64
80 0.573 0.782 0.541- 79 1.64
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)
0.848218910 0.306920280 0.063211370
0.848521510 0.385144790 0.444838010
0.098076980 0.306869980 0.193045300
0.098310220 0.383137070 0.317864270
0.854661050 0.540966350 0.435636410
0.103182520 0.537358060 0.308188210
0.849943130 0.458520410 0.064743360
0.844669460 0.229108790 0.442054090
0.099482980 0.458418100 0.193092290
0.094612860 0.228394180 0.314138930
0.337447960 0.656402650 0.525209590
0.848460800 0.307531610 0.564454660
0.849139800 0.383447300 0.939080350
0.098535730 0.307863850 0.693517480
0.099311350 0.385985670 0.812159100
0.850167170 0.537262970 0.948633640
0.100072820 0.541276450 0.823077730
0.850077090 0.464035880 0.562852600
0.844725560 0.228337480 0.942650820
0.098865900 0.464853490 0.693240840
0.094790080 0.229154300 0.814982890
0.348045180 0.306893520 0.063245020
0.348494760 0.385132290 0.444661830
0.598115780 0.306846630 0.192882270
0.598727590 0.383075590 0.317759660
0.354946550 0.538835050 0.432423990
0.606128880 0.537649090 0.307957780
0.349651200 0.458175590 0.066086040
0.344719090 0.228987510 0.441975800
0.600556320 0.458561500 0.193224550
0.594689310 0.228432570 0.314064880
0.348370520 0.307467630 0.564270420
0.349038130 0.383442480 0.939433650
0.598365400 0.307722510 0.693421220
0.598982370 0.385629620 0.812264340
0.347836680 0.536573480 0.950780590
0.596971880 0.538736580 0.825073640
0.348994350 0.463612720 0.563565270
0.344701880 0.228312630 0.942741130
0.599637610 0.463878620 0.692169860
0.594698020 0.229110980 0.814957100
0.600648940 0.657836540 0.742805210
0.358417990 0.592476490 0.519511270
0.111521260 0.589692870 0.212397480
0.333829790 0.177740250 0.541317740
0.083580380 0.176714060 0.216012650
0.361905320 0.588710950 0.046360870
0.121460150 0.597725050 0.747704970
0.333669750 0.176708860 0.041052100
0.083854120 0.178225640 0.714758190
0.848137220 0.594863580 0.522081580
0.613854250 0.589531860 0.211225020
0.833697330 0.177938530 0.541580390
0.583782610 0.176748750 0.215961730
0.861641060 0.589517410 0.044415480
0.593749570 0.593702620 0.743497030
0.833807630 0.176755950 0.041013770
0.583740770 0.178134920 0.714892730
0.011811080 0.593152470 0.151986990
0.932963560 0.174687420 0.601761410
0.182570050 0.173276890 0.155829580
0.262031740 0.593364810 0.106038120
0.022970980 0.622058340 0.737734360
0.932726010 0.173362730 0.101290980
0.183204300 0.174829770 0.654691740
0.941824900 0.621159170 0.519494920
0.512857660 0.593310020 0.151875140
0.433001110 0.174459350 0.601546380
0.682715310 0.173334370 0.155726600
0.761947170 0.593650440 0.104884280
0.432635380 0.173300600 0.101269660
0.683067200 0.174814260 0.654780270
0.454674790 0.723967800 0.640525340
0.460175020 0.682792100 0.638272200
0.801798570 0.673827670 0.721340210
0.375567350 0.680330190 0.391805930
0.560709490 0.680746310 0.877032530
0.131707450 0.669161950 0.543172050
0.438102260 0.792233240 0.656148860
0.572737750 0.781523810 0.540824630
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)
0.84821891 0.30692028 0.06321137
0.84852151 0.38514479 0.44483801
0.09807698 0.30686998 0.19304530
0.09831022 0.38313707 0.31786427
0.85466105 0.54096635 0.43563641
0.10318252 0.53735806 0.30818821
0.84994313 0.45852041 0.06474336
0.84466946 0.22910879 0.44205409
0.09948298 0.45841810 0.19309229
0.09461286 0.22839418 0.31413893
0.33744796 0.65640265 0.52520959
0.84846080 0.30753161 0.56445466
0.84913980 0.38344730 0.93908035
0.09853573 0.30786385 0.69351748
0.09931135 0.38598567 0.81215910
0.85016717 0.53726297 0.94863364
0.10007282 0.54127645 0.82307773
0.85007709 0.46403588 0.56285260
0.84472556 0.22833748 0.94265082
0.09886590 0.46485349 0.69324084
0.09479008 0.22915430 0.81498289
0.34804518 0.30689352 0.06324502
0.34849476 0.38513229 0.44466183
0.59811578 0.30684663 0.19288227
0.59872759 0.38307559 0.31775966
0.35494655 0.53883505 0.43242399
0.60612888 0.53764909 0.30795778
0.34965120 0.45817559 0.06608604
0.34471909 0.22898751 0.44197580
0.60055632 0.45856150 0.19322455
0.59468931 0.22843257 0.31406488
0.34837052 0.30746763 0.56427042
0.34903813 0.38344248 0.93943365
0.59836540 0.30772251 0.69342122
0.59898237 0.38562962 0.81226434
0.34783668 0.53657348 0.95078059
0.59697188 0.53873658 0.82507364
0.34899435 0.46361272 0.56356527
0.34470188 0.22831263 0.94274113
0.59963761 0.46387862 0.69216986
0.59469802 0.22911098 0.81495710
0.60064894 0.65783654 0.74280521
0.35841799 0.59247649 0.51951127
0.11152126 0.58969287 0.21239748
0.33382979 0.17774025 0.54131774
0.08358038 0.17671406 0.21601265
0.36190532 0.58871095 0.04636087
0.12146015 0.59772505 0.74770497
0.33366975 0.17670886 0.04105210
0.08385412 0.17822564 0.71475819
0.84813722 0.59486358 0.52208158
0.61385425 0.58953186 0.21122502
0.83369733 0.17793853 0.54158039
0.58378261 0.17674875 0.21596173
0.86164106 0.58951741 0.04441548
0.59374957 0.59370262 0.74349703
0.83380763 0.17675595 0.04101377
0.58374077 0.17813492 0.71489273
0.01181108 0.59315247 0.15198699
0.93296356 0.17468742 0.60176141
0.18257005 0.17327689 0.15582958
0.26203174 0.59336481 0.10603812
0.02297098 0.62205834 0.73773436
0.93272601 0.17336273 0.10129098
0.18320430 0.17482977 0.65469174
0.94182490 0.62115917 0.51949492
0.51285766 0.59331002 0.15187514
0.43300111 0.17445935 0.60154638
0.68271531 0.17333437 0.15572660
0.76194717 0.59365044 0.10488428
0.43263538 0.17330060 0.10126966
0.68306720 0.17481426 0.65478027
0.45467479 0.72396780 0.64052534
0.46017502 0.68279210 0.63827220
0.80179857 0.67382767 0.72134021
0.37556735 0.68033019 0.39180593
0.56070949 0.68074631 0.87703253
0.13170745 0.66916195 0.54317205
0.43810226 0.79223324 0.65614886
0.57273775 0.78152381 0.54082463
position of ions in cartesian coordinates (Angst):
6.49998633 7.77312440 0.68503805
6.50230518 9.75425398 4.82082517
0.75157371 7.77185049 2.09208211
0.75336105 9.70340606 3.44477774
6.54935309 13.70062197 4.72110504
0.79069797 13.60923770 3.33991576
6.51319920 11.61257961 0.70164063
6.47278654 5.80245504 4.79065511
0.76234802 11.60998848 2.09259135
0.72502781 5.78435668 3.40440526
2.58589746 16.62418479 5.69183288
6.50183996 7.78860706 6.11714191
6.50704320 9.71126301 10.17705791
0.75508915 7.79702144 7.51582925
0.76103281 9.77555028 8.80157933
6.51491604 13.60682943 10.28058940
0.76686803 13.70847563 8.91990736
6.51422575 11.75226550 6.09977997
6.47321644 5.78292069 10.21575203
0.75761928 11.77297246 7.51283123
0.72638586 5.80360763 8.83218147
2.66710502 7.77244667 0.68540273
2.67055020 9.75393740 4.81891586
4.58342103 7.77125912 2.09031531
4.58810939 9.70184901 3.44364405
2.71999091 13.64664424 4.68629121
4.64482622 13.61660838 3.33741853
2.67941211 11.60384663 0.71619160
2.64161686 5.79938348 4.78980666
4.60212314 11.61362026 2.09402469
4.55716365 5.78532895 3.40360276
2.66959813 7.78698669 6.11514525
2.67471409 9.71114094 10.18088672
4.58533390 7.79344183 7.51478605
4.59006180 9.76653288 8.80271984
2.66550726 13.58936727 10.30385646
4.57465521 13.64415037 8.94153756
2.67437860 11.74154847 6.10750336
2.64148498 5.78229133 10.21673074
4.59508297 11.74828271 7.50122474
4.55723040 5.80251050 8.83190198
4.60283289 16.66049978 8.04997319
2.74659290 15.00517808 5.63007871
0.85459857 14.93467956 2.30180671
2.55817106 4.50148512 5.86640109
0.64048481 4.47549563 2.34098525
2.77331666 14.90981126 0.50242480
0.93076128 15.13810416 8.10307316
2.55694466 4.47536393 0.44489228
0.64258251 4.51377820 7.74602034
6.49936033 15.06563400 5.65793382
4.70402650 14.93060179 2.28910046
6.38870601 4.50650680 5.86924750
4.47358452 4.47637419 2.34043342
6.60284161 14.93023583 0.48134210
4.54996233 15.03623129 8.05747062
6.38955125 4.47655654 0.44447689
4.47326389 4.51148061 7.74747839
0.09050949 15.02229809 1.64712253
7.14939306 4.42416854 6.52144486
1.39905255 4.38844517 1.68876567
2.00797543 15.02767585 1.14916268
0.17602892 15.75437393 7.99501907
7.14757269 4.39061917 1.09771669
1.40391287 4.42777372 7.09506461
7.21729839 15.73160137 5.62990152
3.93007953 15.02628823 1.64591038
3.31813081 4.41839239 6.51911452
5.23171569 4.38990092 1.68764965
5.83887736 15.03490977 1.13665821
3.31532818 4.38904566 1.09748564
5.23441226 4.42738091 7.09602403
3.48421838 18.33535330 6.94153965
3.52636720 17.29252928 6.91712178
6.14426262 17.06549434 7.81735140
2.87801016 17.23017846 4.24610273
4.29677289 17.24071720 9.50462956
1.00928736 16.94732938 5.88649673
3.35722143 20.06425748 7.11085579
4.38894665 19.79302832 5.86105713
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2342
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 : 1696
total energy-change (2. order) : 0.2097272E+04 (-0.1159975E+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 = 22057.99164545
-Hartree energ DENC = -36240.49566675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80211346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02660654
eigenvalues EBANDS = -530.14035751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.27169408 eV
energy without entropy = 2097.24508754 energy(sigma->0) = 2097.26282523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238165E+04 (-0.2151532E+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 = 22057.99164545
-Hartree energ DENC = -36240.49566675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80211346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00397458
eigenvalues EBANDS = -2768.28255331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.89313367 eV
energy without entropy = -140.89710825 energy(sigma->0) = -140.89445853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3210363E+03 (-0.3173314E+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 = 22057.99164545
-Hartree energ DENC = -36240.49566675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80211346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00690175
eigenvalues EBANDS = -3089.32181080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.92946400 eV
energy without entropy = -461.93636575 energy(sigma->0) = -461.93176458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1364677E+02 (-0.1343912E+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 = 22057.99164545
-Hartree energ DENC = -36240.49566675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80211346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02726249
eigenvalues EBANDS = -3102.93441409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.57623153 eV
energy without entropy = -475.54896904 energy(sigma->0) = -475.56714403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5252796E+00 (-0.5248719E+00)
number of electron 325.9999684 magnetization
augmentation part 12.3506069 magnetization
Broyden mixing:
rms(total) = 0.43417E+01 rms(broyden)= 0.43387E+01
rms(prec ) = 0.45472E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36240.49566675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80211346
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02868523
eigenvalues EBANDS = -3103.45827096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10151114 eV
energy without entropy = -476.07282591 energy(sigma->0) = -476.09194940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1930588E+02 (-0.1953138E+02)
number of electron 325.9999704 magnetization
augmentation part 7.8811443 magnetization
Broyden mixing:
rms(total) = 0.41012E+01 rms(broyden)= 0.40993E+01
rms(prec ) = 0.45001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36627.31967433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11867174
PAW double counting = 19968.31476286 -19299.93713272
entropy T*S EENTRO = 0.01919689
eigenvalues EBANDS = -2717.86497211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.79562801 eV
energy without entropy = -456.81482490 energy(sigma->0) = -456.80202697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4560950E+01 (-0.4229655E+01)
number of electron 325.9999723 magnetization
augmentation part 9.6076166 magnetization
Broyden mixing:
rms(total) = 0.21959E+01 rms(broyden)= 0.21934E+01
rms(prec ) = 0.23374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
1.1631 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36666.10599155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53208028
PAW double counting = 23606.48610144 -22936.06630736
entropy T*S EENTRO = -0.02180617
eigenvalues EBANDS = -2674.93227476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.23467847 eV
energy without entropy = -452.21287229 energy(sigma->0) = -452.22740974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6886770E+01 (-0.9819067E+00)
number of electron 325.9999722 magnetization
augmentation part 9.3817200 magnetization
Broyden mixing:
rms(total) = 0.10591E+01 rms(broyden)= 0.10569E+01
rms(prec ) = 0.11224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
0.3823 0.9551 1.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36711.31612354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39128428
PAW double counting = 29129.25443951 -28459.77688552
entropy T*S EENTRO = -0.07359390
eigenvalues EBANDS = -2626.70054894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34790845 eV
energy without entropy = -445.27431455 energy(sigma->0) = -445.32337715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1583479E+00 (-0.1287613E+01)
number of electron 325.9999735 magnetization
augmentation part 8.9458450 magnetization
Broyden mixing:
rms(total) = 0.91367E+00 rms(broyden)= 0.90704E+00
rms(prec ) = 0.94684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
1.6914 0.9652 0.4082 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36739.71820707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.09994474
PAW double counting = 33734.59932095 -33065.73977761
entropy T*S EENTRO = 0.00321658
eigenvalues EBANDS = -2602.62427364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50625639 eV
energy without entropy = -445.50947297 energy(sigma->0) = -445.50732858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7391404E+00 (-0.9448303E-01)
number of electron 325.9999728 magnetization
augmentation part 8.9506917 magnetization
Broyden mixing:
rms(total) = 0.67903E+00 rms(broyden)= 0.67852E+00
rms(prec ) = 0.71412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.9842 1.9842 0.9936 0.3918 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36746.31957346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56206217
PAW double counting = 34144.20800459 -33475.10723276
entropy T*S EENTRO = 0.00326215
eigenvalues EBANDS = -2595.98715837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76711601 eV
energy without entropy = -444.77037816 energy(sigma->0) = -444.76820340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1602433E+01 (-0.2181949E+01)
number of electron 325.9999720 magnetization
augmentation part 9.7493505 magnetization
Broyden mixing:
rms(total) = 0.13817E+01 rms(broyden)= 0.13717E+01
rms(prec ) = 0.15116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
2.1877 1.0899 1.0899 0.3801 0.5821 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36763.29840861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93313657
PAW double counting = 34281.84707954 -33612.03048365
entropy T*S EENTRO = -0.00853803
eigenvalues EBANDS = -2581.68585490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36954942 eV
energy without entropy = -446.36101139 energy(sigma->0) = -446.36670341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2185140E+01 (-0.1030862E+00)
number of electron 325.9999727 magnetization
augmentation part 9.1366506 magnetization
Broyden mixing:
rms(total) = 0.15192E+00 rms(broyden)= 0.10584E+00
rms(prec ) = 0.11305E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.3967 1.1564 1.1564 0.7890 0.3728 0.5236 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36762.14742421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06787707
PAW double counting = 35064.93778568 -34395.49408903
entropy T*S EENTRO = -0.02905554
eigenvalues EBANDS = -2581.39302301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18440939 eV
energy without entropy = -444.15535384 energy(sigma->0) = -444.17472420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1662599E+00 (-0.2546386E-01)
number of electron 325.9999727 magnetization
augmentation part 9.1606268 magnetization
Broyden mixing:
rms(total) = 0.63895E-01 rms(broyden)= 0.63230E-01
rms(prec ) = 0.69756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
2.2985 1.5202 0.7926 0.7926 0.8027 0.5044 0.5044 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36767.32397049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28199399
PAW double counting = 35228.66739306 -34559.20941932
entropy T*S EENTRO = -0.01850679
eigenvalues EBANDS = -2576.62167943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35066932 eV
energy without entropy = -444.33216253 energy(sigma->0) = -444.34450039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4922383E-02 (-0.1138527E-02)
number of electron 325.9999728 magnetization
augmentation part 9.1514282 magnetization
Broyden mixing:
rms(total) = 0.40357E-01 rms(broyden)= 0.40075E-01
rms(prec ) = 0.42978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.4151 2.4151 0.9221 0.9221 0.9397 0.9397 0.5213 0.5213 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36767.44679471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25556724
PAW double counting = 35135.74580669 -34466.25691254
entropy T*S EENTRO = -0.01811992
eigenvalues EBANDS = -2576.50865813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35559171 eV
energy without entropy = -444.33747179 energy(sigma->0) = -444.34955173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7872201E-02 (-0.1090388E-02)
number of electron 325.9999727 magnetization
augmentation part 9.1659016 magnetization
Broyden mixing:
rms(total) = 0.47520E-01 rms(broyden)= 0.47448E-01
rms(prec ) = 0.53125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
2.5327 2.5327 1.1476 1.1476 0.7950 0.7950 0.7983 0.5220 0.5220 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36770.05652073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33326565
PAW double counting = 34974.41906633 -34304.85219915
entropy T*S EENTRO = -0.02099641
eigenvalues EBANDS = -2574.05959926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36346391 eV
energy without entropy = -444.34246750 energy(sigma->0) = -444.35646511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1788008E-03 (-0.3818594E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1407727 magnetization
Broyden mixing:
rms(total) = 0.18591E-01 rms(broyden)= 0.17764E-01
rms(prec ) = 0.19685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
2.5611 2.5611 1.1521 1.1521 0.8262 0.8262 0.7209 0.5238 0.5238 0.3724
0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36770.73695850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38057493
PAW double counting = 34964.53973307 -34294.97911529
entropy T*S EENTRO = -0.01900593
eigenvalues EBANDS = -2573.42203306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36328511 eV
energy without entropy = -444.34427918 energy(sigma->0) = -444.35694980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1415641E-02 (-0.7728744E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1426486 magnetization
Broyden mixing:
rms(total) = 0.12273E-01 rms(broyden)= 0.12262E-01
rms(prec ) = 0.13777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.5407 2.5407 1.5602 1.0230 1.0230 0.9316 0.8413 0.8413 0.6371 0.5261
0.5261 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36770.94782925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38135476
PAW double counting = 34951.31630529 -34281.75299557
entropy T*S EENTRO = -0.01876165
eigenvalues EBANDS = -2573.21629399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36470075 eV
energy without entropy = -444.34593910 energy(sigma->0) = -444.35844686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1456457E-02 (-0.5759495E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1398993 magnetization
Broyden mixing:
rms(total) = 0.17517E-01 rms(broyden)= 0.17488E-01
rms(prec ) = 0.19250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.6060 2.6060 1.7272 1.2115 1.2115 0.9225 0.8232 0.8232 0.3715 0.7431
0.5409 0.5409 0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36771.44134525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40008993
PAW double counting = 34949.26818648 -34279.70224757
entropy T*S EENTRO = -0.01939057
eigenvalues EBANDS = -2572.74496989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36615720 eV
energy without entropy = -444.34676664 energy(sigma->0) = -444.35969368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1695875E-02 (-0.5102875E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1479747 magnetization
Broyden mixing:
rms(total) = 0.47798E-02 rms(broyden)= 0.45402E-02
rms(prec ) = 0.58306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.7336 2.5760 2.0327 1.2583 1.2583 0.9005 0.9005 0.8675 0.8675 0.8559
0.3715 0.6157 0.5314 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36772.05520038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40097764
PAW double counting = 34931.71878212 -34262.14781483
entropy T*S EENTRO = -0.01848089
eigenvalues EBANDS = -2572.13963641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36785308 eV
energy without entropy = -444.34937219 energy(sigma->0) = -444.36169278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1075776E-02 (-0.2539715E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1458755 magnetization
Broyden mixing:
rms(total) = 0.51874E-02 rms(broyden)= 0.51685E-02
rms(prec ) = 0.59192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.9128 2.3988 1.9073 1.3147 1.3147 1.1168 1.1168 0.8049 0.8049 0.3715
0.7296 0.7296 0.5335 0.5335 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36772.38773584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40868955
PAW double counting = 34931.93677591 -34262.37004699
entropy T*S EENTRO = -0.01874327
eigenvalues EBANDS = -2571.81138788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36892886 eV
energy without entropy = -444.35018559 energy(sigma->0) = -444.36268110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9222620E-03 (-0.2701239E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1502041 magnetization
Broyden mixing:
rms(total) = 0.72201E-02 rms(broyden)= 0.71640E-02
rms(prec ) = 0.80635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
3.1671 2.4190 2.2427 1.1980 1.1980 1.0732 1.0732 0.9681 0.9681 0.8141
0.8141 0.3715 0.7095 0.5343 0.5343 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36772.72522465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40974124
PAW double counting = 34931.46414773 -34261.89835698
entropy T*S EENTRO = -0.01837486
eigenvalues EBANDS = -2571.47530326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36985112 eV
energy without entropy = -444.35147626 energy(sigma->0) = -444.36372617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7768414E-03 (-0.9571535E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1494053 magnetization
Broyden mixing:
rms(total) = 0.44980E-02 rms(broyden)= 0.44964E-02
rms(prec ) = 0.50462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
3.5950 2.2673 2.2673 1.4564 1.4564 1.3805 1.0916 1.0916 0.8354 0.8354
0.9690 0.3715 0.7654 0.7654 0.5348 0.5348 0.5705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.00983452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41392051
PAW double counting = 34934.04463183 -34264.47875739
entropy T*S EENTRO = -0.01845357
eigenvalues EBANDS = -2571.19565447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37062796 eV
energy without entropy = -444.35217439 energy(sigma->0) = -444.36447677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6324795E-03 (-0.1058910E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1493342 magnetization
Broyden mixing:
rms(total) = 0.49599E-02 rms(broyden)= 0.49596E-02
rms(prec ) = 0.54859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
5.4262 2.5706 2.5706 1.7497 1.3132 1.3132 1.0759 1.0759 1.0319 1.0319
0.7979 0.7979 0.3715 0.7641 0.7641 0.5345 0.5345 0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.30239102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41673213
PAW double counting = 34939.01476311 -34269.44911045
entropy T*S EENTRO = -0.01845099
eigenvalues EBANDS = -2570.90632288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37126044 eV
energy without entropy = -444.35280945 energy(sigma->0) = -444.36511011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3250123E-03 (-0.4528512E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1476456 magnetization
Broyden mixing:
rms(total) = 0.13234E-02 rms(broyden)= 0.12763E-02
rms(prec ) = 0.14021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
6.0125 2.7862 2.4766 1.6799 1.4558 1.4558 1.1723 1.1723 1.0232 1.0232
0.8144 0.8144 0.3715 0.7882 0.7882 0.7307 0.5347 0.5347 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.50170568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41921863
PAW double counting = 34943.34108932 -34273.77821923
entropy T*S EENTRO = -0.01857363
eigenvalues EBANDS = -2570.70691454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37158545 eV
energy without entropy = -444.35301183 energy(sigma->0) = -444.36539424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.9795094E-04 (-0.4319950E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1474474 magnetization
Broyden mixing:
rms(total) = 0.11432E-02 rms(broyden)= 0.11340E-02
rms(prec ) = 0.11996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
6.2356 2.8543 2.4084 1.7398 1.3962 1.3962 1.0878 1.0878 1.0475 1.0475
0.8153 0.8153 0.7850 0.7850 0.3715 0.7512 0.7512 0.5346 0.5346 0.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.52150090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41803385
PAW double counting = 34942.86974088 -34273.30687763
entropy T*S EENTRO = -0.01860920
eigenvalues EBANDS = -2570.68599007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37168340 eV
energy without entropy = -444.35307421 energy(sigma->0) = -444.36548034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2540749E-04 (-0.4068189E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1474341 magnetization
Broyden mixing:
rms(total) = 0.69229E-03 rms(broyden)= 0.69138E-03
rms(prec ) = 0.73944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
6.4148 2.8254 2.4251 2.0535 1.3435 1.3435 1.0158 1.0158 1.2573 1.2573
1.0375 1.0375 0.8139 0.8139 0.3715 0.7947 0.7947 0.7389 0.5346 0.5346
0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.53335611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41805307
PAW double counting = 34942.90669805 -34273.34332535
entropy T*S EENTRO = -0.01861290
eigenvalues EBANDS = -2570.67468523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37170881 eV
energy without entropy = -444.35309591 energy(sigma->0) = -444.36550451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3621992E-04 (-0.9742802E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1472965 magnetization
Broyden mixing:
rms(total) = 0.33256E-03 rms(broyden)= 0.33041E-03
rms(prec ) = 0.36448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
6.9570 3.0274 2.3654 1.9976 1.4968 1.4968 1.3973 1.3973 1.0160 1.0160
0.9659 0.9659 0.8153 0.8153 0.9447 0.9447 0.3715 0.7666 0.7666 0.5346
0.5346 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.55555896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41823721
PAW double counting = 34943.09133511 -34273.52747510
entropy T*S EENTRO = -0.01862169
eigenvalues EBANDS = -2570.65318126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37174503 eV
energy without entropy = -444.35312334 energy(sigma->0) = -444.36553780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3667036E-04 (-0.2613450E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1472785 magnetization
Broyden mixing:
rms(total) = 0.24652E-03 rms(broyden)= 0.24623E-03
rms(prec ) = 0.26936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
7.1983 3.1914 2.5180 2.5180 1.9376 1.3479 1.3479 1.2271 1.2271 0.9825
0.9825 1.0007 1.0007 0.8137 0.8137 0.3715 0.8724 0.8039 0.8039 0.7686
0.5346 0.5346 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.56067473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41748628
PAW double counting = 34942.27997331 -34272.71555737
entropy T*S EENTRO = -0.01862404
eigenvalues EBANDS = -2570.64790481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37178170 eV
energy without entropy = -444.35315766 energy(sigma->0) = -444.36557369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1867531E-04 (-0.1600064E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1472997 magnetization
Broyden mixing:
rms(total) = 0.33389E-03 rms(broyden)= 0.33376E-03
rms(prec ) = 0.35448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
7.2774 3.0554 2.6355 2.6355 1.6840 1.4556 1.4556 1.2603 1.2603 1.0295
1.0295 0.3715 0.9720 0.9720 0.8171 0.8171 0.9065 0.9065 0.5346 0.5346
0.7544 0.7544 0.7562 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.56090384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41687708
PAW double counting = 34941.35083146 -34271.78588591
entropy T*S EENTRO = -0.01862704
eigenvalues EBANDS = -2570.64761179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37180038 eV
energy without entropy = -444.35317333 energy(sigma->0) = -444.36559136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5808499E-05 (-0.6679517E-07)
number of electron 325.9999728 magnetization
augmentation part 9.1472997 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.99164545
-Hartree energ DENC = -36773.55963595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41650819
PAW double counting = 34941.02314285 -34271.45825186
entropy T*S EENTRO = -0.01861898
eigenvalues EBANDS = -2570.64847009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37180618 eV
energy without entropy = -444.35318721 energy(sigma->0) = -444.36559986
--------------------------------------------------------------------------------------------------------
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 -89.6053 2 -89.6474 3 -89.6049 4 -89.6148 5 -89.7413
6 -89.7519 7 -89.4720 8 -89.9484 9 -89.4734 10 -89.9419
11 -90.5086 12 -89.5756 13 -89.6177 14 -89.5820 15 -89.6632
16 -89.7350 17 -89.7393 18 -89.5893 19 -89.9388 20 -89.5993
21 -89.9489 22 -89.6025 23 -89.6544 24 -89.6044 25 -89.6174
26 -89.8693 27 -89.7251 28 -89.4507 29 -89.9501 30 -89.4686
31 -89.9401 32 -89.5784 33 -89.6187 34 -89.5797 35 -89.6596
36 -89.6817 37 -89.8510 38 -89.6120 39 -89.9378 40 -89.6166
41 -89.9469 42 -90.4422 43 -76.5575 44 -76.6019 45 -76.7418
46 -76.7471 47 -76.5319 48 -76.3670 49 -76.7455 50 -76.7450
51 -76.3124 52 -76.5560 53 -76.7392 54 -76.7440 55 -76.5683
56 -76.5390 57 -76.7456 58 -76.7396 59 -39.8124 60 -40.0498
61 -40.0829 62 -39.7615 63 -40.2364 64 -40.0793 65 -40.0526
66 -40.1754 67 -39.7332 68 -40.0543 69 -40.0803 70 -39.7356
71 -40.0809 72 -40.0483 73 -38.5092 74 -68.3464 75 -80.8056
76 -80.5511 77 -80.5339 78 -80.9800 79 -79.8693 80 -79.6481
E-fermi : -0.5775 XC(G=0): -5.5569 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2612 2.00000
2 -25.1402 2.00000
3 -24.6022 2.00000
4 -24.5454 2.00000
5 -24.0032 2.00000
6 -21.4825 2.00000
7 -21.4394 2.00000
8 -21.3733 2.00000
9 -20.9516 2.00000
10 -20.9508 2.00000
11 -20.9468 2.00000
12 -20.9452 2.00000
13 -20.9032 2.00000
14 -20.8048 2.00000
15 -20.7726 2.00000
16 -20.7133 2.00000
17 -20.6335 2.00000
18 -20.5896 2.00000
19 -20.5635 2.00000
20 -20.5110 2.00000
21 -20.4497 2.00000
22 -20.2299 2.00000
23 -16.4156 2.00000
24 -12.1241 2.00000
25 -11.4595 2.00000
26 -11.1339 2.00000
27 -11.0496 2.00000
28 -10.7468 2.00000
29 -10.7336 2.00000
30 -10.5019 2.00000
31 -10.4274 2.00000
32 -10.2342 2.00000
33 -10.2042 2.00000
34 -10.0998 2.00000
35 -10.0830 2.00000
36 -9.9947 2.00000
37 -9.9913 2.00000
38 -9.8567 2.00000
39 -9.8253 2.00000
40 -9.8065 2.00000
41 -9.5194 2.00000
42 -9.4796 2.00000
43 -9.4079 2.00000
44 -9.3947 2.00000
45 -9.2601 2.00000
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47 -9.0871 2.00000
48 -8.9258 2.00000
49 -8.8485 2.00000
50 -8.6944 2.00000
51 -8.6330 2.00000
52 -8.5030 2.00000
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54 -8.2586 2.00000
55 -8.1562 2.00000
56 -8.0210 2.00000
57 -7.9265 2.00000
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60 -7.5677 2.00000
61 -7.4734 2.00000
62 -7.4424 2.00000
63 -7.3920 2.00000
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65 -7.0746 2.00000
66 -7.0243 2.00000
67 -6.9559 2.00000
68 -6.8933 2.00000
69 -6.8504 2.00000
70 -6.7979 2.00000
71 -6.7353 2.00000
72 -6.6832 2.00000
73 -6.6038 2.00000
74 -6.5958 2.00000
75 -6.5359 2.00000
76 -6.4645 2.00000
77 -6.3907 2.00000
78 -6.3415 2.00000
79 -6.1815 2.00000
80 -6.1083 2.00000
81 -6.0436 2.00000
82 -5.9112 2.00000
83 -5.7956 2.00000
84 -5.7330 2.00000
85 -5.6134 2.00000
86 -5.5600 2.00000
87 -5.5116 2.00000
88 -5.5002 2.00000
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90 -5.4303 2.00000
91 -5.3394 2.00000
92 -5.2258 2.00000
93 -5.2098 2.00000
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95 -5.0325 2.00000
96 -4.9214 2.00000
97 -4.8915 2.00000
98 -4.8204 2.00000
99 -4.7704 2.00000
100 -4.7686 2.00000
101 -4.7436 2.00000
102 -4.7220 2.00000
103 -4.5917 2.00000
104 -4.5702 2.00000
105 -4.5056 2.00000
106 -4.4779 2.00000
107 -4.4522 2.00000
108 -4.4264 2.00000
109 -4.4080 2.00000
110 -4.3961 2.00000
111 -4.3513 2.00000
112 -4.3206 2.00000
113 -4.2707 2.00000
114 -4.2194 2.00000
115 -4.1929 2.00000
116 -4.1872 2.00000
117 -4.1645 2.00000
118 -4.1007 2.00000
119 -4.0294 2.00000
120 -3.9796 2.00000
121 -3.9412 2.00000
122 -3.9140 2.00000
123 -3.8584 2.00000
124 -3.8532 2.00000
125 -3.7853 2.00000
126 -3.5522 2.00000
127 -3.5016 2.00000
128 -3.4829 2.00000
129 -3.4745 2.00000
130 -3.3970 2.00000
131 -3.3248 2.00000
132 -3.2878 2.00000
133 -3.2489 2.00000
134 -3.2254 2.00000
135 -3.2180 2.00000
136 -2.9560 2.00000
137 -2.9214 2.00000
138 -2.5617 2.00000
139 -2.4364 2.00000
140 -2.4100 2.00000
141 -2.3252 2.00000
142 -2.2658 2.00000
143 -2.2279 2.00000
144 -2.1125 2.00000
145 -2.0978 2.00000
146 -2.0851 2.00000
147 -2.0588 2.00000
148 -2.0559 2.00000
149 -2.0175 2.00000
150 -2.0072 2.00000
151 -1.9884 2.00000
152 -1.9310 2.00000
153 -1.8557 2.00000
154 -1.8512 2.00000
155 -1.7280 2.00000
156 -1.7113 2.00000
157 -1.5738 2.00000
158 -1.5435 2.00000
159 -1.4262 2.00000
160 -1.2156 2.00006
161 -1.0198 2.00762
162 -0.7557 2.01966
163 -0.5067 0.44076
164 -0.4353 0.07272
165 0.5421 -0.00000
166 0.8630 -0.00000
167 0.8693 -0.00000
168 0.9351 -0.00000
169 0.9377 -0.00000
170 0.9425 -0.00000
171 1.1098 -0.00000
172 1.1383 -0.00000
173 1.1680 -0.00000
174 1.2271 -0.00000
175 1.2775 -0.00000
176 1.4422 -0.00000
177 1.4561 -0.00000
178 1.6039 -0.00000
179 1.7562 -0.00000
180 1.7967 -0.00000
181 1.9212 -0.00000
182 1.9250 -0.00000
183 2.2966 -0.00000
184 2.3047 -0.00000
185 2.3825 -0.00000
186 2.4561 -0.00000
187 2.4598 -0.00000
188 2.4990 -0.00000
189 2.6239 -0.00000
190 2.6719 -0.00000
191 2.6883 -0.00000
192 2.7224 -0.00000
193 2.7445 -0.00000
194 2.7663 -0.00000
195 2.7745 -0.00000
196 3.0428 -0.00000
197 3.0479 -0.00000
198 3.1232 -0.00000
199 3.2030 -0.00000
200 3.3906 -0.00000
201 3.4103 -0.00000
202 3.4161 -0.00000
203 3.4318 -0.00000
204 3.4438 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2596 2.00000
2 -25.1405 2.00000
3 -24.6016 2.00000
4 -24.5449 2.00000
5 -24.0030 2.00000
6 -21.3254 2.00000
7 -21.3234 2.00000
8 -21.2925 2.00000
9 -21.2904 2.00000
10 -21.2100 2.00000
11 -21.1912 2.00000
12 -20.9021 2.00000
13 -20.6944 2.00000
14 -20.6655 2.00000
15 -20.6316 2.00000
16 -20.6299 2.00000
17 -20.5913 2.00000
18 -20.5892 2.00000
19 -20.5767 2.00000
20 -20.5649 2.00000
21 -20.4021 2.00000
22 -20.3725 2.00000
23 -16.4150 2.00000
24 -11.6015 2.00000
25 -11.5871 2.00000
26 -11.0082 2.00000
27 -10.9616 2.00000
28 -10.7918 2.00000
29 -10.7037 2.00000
30 -10.5984 2.00000
31 -10.5802 2.00000
32 -10.5524 2.00000
33 -10.4166 2.00000
34 -10.3557 2.00000
35 -10.2837 2.00000
36 -10.1392 2.00000
37 -10.0802 2.00000
38 -10.0500 2.00000
39 -10.0119 2.00000
40 -9.6016 2.00000
41 -9.5680 2.00000
42 -9.4493 2.00000
43 -9.3883 2.00000
44 -9.3246 2.00000
45 -9.2590 2.00000
46 -9.1608 2.00000
47 -9.1574 2.00000
48 -9.1230 2.00000
49 -9.0915 2.00000
50 -8.5806 2.00000
51 -8.4700 2.00000
52 -8.4254 2.00000
53 -8.2223 2.00000
54 -8.2168 2.00000
55 -8.1395 2.00000
56 -8.0660 2.00000
57 -7.9492 2.00000
58 -7.8332 2.00000
59 -7.6191 2.00000
60 -7.3436 2.00000
61 -7.3348 2.00000
62 -7.2900 2.00000
63 -7.2811 2.00000
64 -7.1900 2.00000
65 -7.1522 2.00000
66 -7.1101 2.00000
67 -6.9593 2.00000
68 -6.8842 2.00000
69 -6.8445 2.00000
70 -6.6420 2.00000
71 -6.5320 2.00000
72 -6.4444 2.00000
73 -6.4218 2.00000
74 -6.3718 2.00000
75 -6.3097 2.00000
76 -6.1604 2.00000
77 -5.9606 2.00000
78 -5.8453 2.00000
79 -5.8100 2.00000
80 -5.7753 2.00000
81 -5.7436 2.00000
82 -5.7267 2.00000
83 -5.6629 2.00000
84 -5.6404 2.00000
85 -5.5947 2.00000
86 -5.5157 2.00000
87 -5.4355 2.00000
88 -5.4021 2.00000
89 -5.2383 2.00000
90 -5.2302 2.00000
91 -5.2176 2.00000
92 -5.1898 2.00000
93 -5.1412 2.00000
94 -5.1254 2.00000
95 -5.0997 2.00000
96 -4.9819 2.00000
97 -4.9530 2.00000
98 -4.8912 2.00000
99 -4.8750 2.00000
100 -4.8394 2.00000
101 -4.7832 2.00000
102 -4.7588 2.00000
103 -4.7467 2.00000
104 -4.6975 2.00000
105 -4.6758 2.00000
106 -4.6578 2.00000
107 -4.5567 2.00000
108 -4.5095 2.00000
109 -4.4585 2.00000
110 -4.3861 2.00000
111 -4.3636 2.00000
112 -4.3279 2.00000
113 -4.3149 2.00000
114 -4.2674 2.00000
115 -4.2264 2.00000
116 -4.1772 2.00000
117 -4.1301 2.00000
118 -4.1056 2.00000
119 -4.0860 2.00000
120 -4.0302 2.00000
121 -4.0031 2.00000
122 -3.9551 2.00000
123 -3.8712 2.00000
124 -3.8358 2.00000
125 -3.7460 2.00000
126 -3.7162 2.00000
127 -3.6708 2.00000
128 -3.6518 2.00000
129 -3.5970 2.00000
130 -3.5942 2.00000
131 -3.4655 2.00000
132 -3.4184 2.00000
133 -3.2444 2.00000
134 -3.2119 2.00000
135 -3.1298 2.00000
136 -3.1061 2.00000
137 -3.0324 2.00000
138 -3.0271 2.00000
139 -2.8717 2.00000
140 -2.8526 2.00000
141 -2.8435 2.00000
142 -2.8012 2.00000
143 -2.6848 2.00000
144 -2.6448 2.00000
145 -2.5568 2.00000
146 -2.4855 2.00000
147 -2.4149 2.00000
148 -2.2631 2.00000
149 -2.0990 2.00000
150 -2.0951 2.00000
151 -2.0602 2.00000
152 -1.9929 2.00000
153 -1.9753 2.00000
154 -1.9454 2.00000
155 -1.9315 2.00000
156 -1.8077 2.00000
157 -1.7983 2.00000
158 -1.7129 2.00000
159 -1.6872 2.00000
160 -1.6264 2.00000
161 -1.6217 2.00000
162 -1.4815 2.00000
163 -1.4711 2.00000
164 -0.5064 0.43865
165 0.6019 -0.00000
166 0.6094 -0.00000
167 1.0771 -0.00000
168 1.0780 -0.00000
169 1.7719 -0.00000
170 1.7962 -0.00000
171 1.8376 -0.00000
172 1.8441 -0.00000
173 1.8637 -0.00000
174 1.8759 -0.00000
175 2.0226 -0.00000
176 2.0297 -0.00000
177 2.2204 -0.00000
178 2.2371 -0.00000
179 2.4163 -0.00000
180 2.4263 -0.00000
181 2.4925 -0.00000
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183 2.5960 -0.00000
184 2.6073 -0.00000
185 2.6129 -0.00000
186 2.6296 -0.00000
187 2.6383 -0.00000
188 2.6511 -0.00000
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190 2.8381 -0.00000
191 2.8656 -0.00000
192 2.8844 -0.00000
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196 3.5729 -0.00000
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199 3.7201 -0.00000
200 3.7251 -0.00000
201 3.7388 -0.00000
202 3.7461 -0.00000
203 3.8499 -0.00000
204 3.8646 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2605 2.00000
2 -25.1396 2.00000
3 -24.6019 2.00000
4 -24.5452 2.00000
5 -24.0029 2.00000
6 -21.4656 2.00000
7 -21.4572 2.00000
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9 -20.9513 2.00000
10 -20.9503 2.00000
11 -20.9471 2.00000
12 -20.9453 2.00000
13 -20.9026 2.00000
14 -20.8047 2.00000
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106 -4.5531 2.00000
107 -4.5098 2.00000
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116 -4.1837 2.00000
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120 -4.0560 2.00000
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125 -3.4118 2.00000
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128 -3.3421 2.00000
129 -3.2280 2.00000
130 -3.2133 2.00000
131 -3.1996 2.00000
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133 -3.1770 2.00000
134 -3.1377 2.00000
135 -2.9244 2.00000
136 -2.9126 2.00000
137 -2.7345 2.00000
138 -2.7103 2.00000
139 -2.6092 2.00000
140 -2.5604 2.00000
141 -2.5426 2.00000
142 -2.4767 2.00000
143 -2.4613 2.00000
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soft charge-density along one line, spin component 1
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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 28010.92863-33438.23945 27485.23692 78.67726 -74.92776 -136.10113
Hartree 32444.45938-27169.32025 31498.43623 69.72926 -82.59645 -85.91453
E(xc) -1327.94941 -1329.54453 -1327.37251 0.09357 0.01385 -0.20588
Local -64705.04165 56329.94613-63210.92989 -162.23913 163.33033 199.44523
n-local 896.71823 907.70652 909.43126 -2.68555 1.82258 0.42248
augment -25.95855 -17.59801 -26.19788 1.52736 -1.15845 5.06209
Kinetic 4559.12896 4555.06084 4507.39850 14.76910 -7.20103 15.89533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1577505 -17.4320922 -19.4407063 -0.1281260 -0.7169299 -1.3964186
in kB -2.4054392 -13.2790216 -14.8090979 -0.0976009 -0.5461265 -1.0637319
external PRESSURE = -10.1645196 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
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length of vectors
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0.402E+02 -.849E+02 0.314E+02 -.454E+02 0.857E+02 -.360E+02 0.512E+01 -.832E+00 0.452E+01 0.247E-04 -.195E-03 0.166E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.805E+00 -.466E+01 -.641E-04 0.113E-03 -.139E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.845E+00 0.470E+01 -.611E-04 -.927E-05 -.126E-04
0.421E+02 -.854E+02 -.292E+02 -.473E+02 0.865E+02 0.337E+02 0.514E+01 -.105E+01 -.448E+01 -.755E-04 -.166E-03 0.685E-04
0.483E+02 -.116E+03 -.118E+02 -.543E+02 0.122E+03 0.108E+02 0.607E+01 -.528E+01 0.101E+01 -.152E-03 -.246E-04 -.345E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.471E+01 -.756E-04 -.203E-04 -.830E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 -.108E-03 0.102E-03 0.134E-03
-.378E+02 -.116E+03 0.209E+02 0.436E+02 0.122E+03 -.209E+02 -.578E+01 -.567E+01 0.600E-01 0.136E-03 -.269E-04 0.260E-04
0.379E+02 -.819E+02 0.296E+02 -.430E+02 0.828E+02 -.340E+02 0.516E+01 -.891E+00 0.441E+01 -.302E-04 -.153E-03 -.206E-04
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.726E-04 0.108E-03 -.253E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.841E+00 0.471E+01 -.733E-04 -.106E-04 -.124E-05
0.348E+02 -.848E+02 -.334E+02 -.398E+02 0.858E+02 0.379E+02 0.504E+01 -.944E+00 -.445E+01 -.249E-04 -.172E-03 -.161E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.985E-04 -.218E-04 -.100E-03
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.746E-04 0.981E-04 0.104E-03
0.115E+02 -.139E+03 -.118E+02 -.118E+02 0.146E+03 0.119E+02 0.251E+00 -.666E+01 -.141E+00 0.510E-05 -.115E-03 0.400E-04
0.169E+02 -.480E+03 -.208E+02 -.177E+02 0.477E+03 0.219E+02 0.869E+00 0.303E+01 -.107E+01 0.669E-04 -.517E-03 0.534E-04
-.210E+03 -.752E+03 -.531E+02 0.251E+03 0.766E+03 0.460E+02 -.413E+02 -.143E+02 0.702E+01 -.688E-03 -.712E-03 0.213E-04
-.408E+02 -.766E+03 0.332E+03 0.499E+02 0.785E+03 -.375E+03 -.898E+01 -.195E+02 0.431E+02 0.107E-04 -.850E-03 0.117E-02
0.488E+02 -.784E+03 -.327E+03 -.583E+02 0.802E+03 0.371E+03 0.947E+01 -.183E+02 -.432E+02 0.108E-03 -.480E-03 -.898E-03
0.199E+03 -.745E+03 0.513E+02 -.239E+03 0.757E+03 -.452E+02 0.400E+02 -.128E+02 -.604E+01 0.581E-03 -.841E-03 0.275E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.919E+01 -.882E+01 -.111E+02 -.176E-03 0.382E-03 0.960E-03
-.192E+03 -.695E+03 0.248E+03 0.202E+03 0.696E+03 -.261E+03 -.103E+02 -.164E-01 0.124E+02 0.367E-03 0.579E-04 -.316E-03
-----------------------------------------------------------------------------------------------
-.706E+02 0.486E+01 0.596E+01 0.171E-12 0.102E-11 0.000E+00 0.706E+02 -.486E+01 -.599E+01 -.209E-02 -.143E-01 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49999 7.77312 0.68504 0.000454 0.007657 0.001668
6.50231 9.75425 4.82083 -0.004124 0.008868 -0.007765
0.75157 7.77185 2.09208 0.002622 0.006010 0.003760
0.75336 9.70341 3.44478 -0.002805 0.002582 0.015326
6.54935 13.70062 4.72111 0.005106 -0.019546 -0.004439
0.79070 13.60924 3.33992 -0.009573 -0.029068 -0.006053
6.51320 11.61258 0.70164 0.007903 -0.022459 0.015907
6.47279 5.80246 4.79066 0.003557 0.002527 -0.001553
0.76235 11.60999 2.09259 -0.011620 -0.017592 -0.016080
0.72503 5.78436 3.40441 0.001901 0.001234 0.006539
2.58590 16.62418 5.69183 -0.047832 -0.047552 0.020755
6.50184 7.78861 6.11714 0.002252 0.002463 0.006332
6.50704 9.71126 10.17706 0.006820 0.012429 -0.008812
0.75509 7.79702 7.51583 0.002119 0.004527 -0.003132
0.76103 9.77555 8.80158 -0.006064 -0.009376 0.006607
6.51492 13.60683 10.28059 0.000749 -0.016231 0.007720
0.76687 13.70848 8.91991 0.001251 -0.078035 0.065540
6.51423 11.75227 6.09978 -0.002151 -0.007883 -0.010151
6.47322 5.78292 10.21575 0.001089 0.001231 -0.005872
0.75762 11.77297 7.51283 -0.003559 -0.022090 -0.001612
0.72639 5.80361 8.83218 0.002217 0.006015 0.000793
2.66711 7.77245 0.68540 -0.000661 -0.001871 0.002064
2.67055 9.75394 4.81892 0.005375 -0.026725 -0.023322
4.58342 7.77126 2.09032 0.000918 0.009677 0.005145
4.58811 9.70185 3.44364 0.001562 0.019211 0.007301
2.71999 13.64664 4.68629 -0.008380 0.053905 0.044795
4.64483 13.61661 3.33742 -0.000305 -0.016919 0.010037
2.67941 11.60385 0.71619 0.001812 -0.026855 0.034754
2.64162 5.79938 4.78981 0.000465 0.004581 -0.001777
4.60212 11.61362 2.09402 0.018460 -0.019863 -0.032657
4.55716 5.78533 3.40360 -0.000652 -0.000016 0.006837
2.66960 7.78699 6.11515 0.000681 -0.001062 0.004112
2.67471 9.71114 10.18089 -0.005885 0.001978 -0.010308
4.58533 7.79344 7.51479 -0.000459 -0.007911 -0.008312
4.59006 9.76653 8.80272 0.005580 -0.021685 0.014961
2.66551 13.58937 10.30386 0.027905 -0.017533 -0.007369
4.57466 13.64415 8.94154 0.038039 -0.023725 0.010344
2.67438 11.74155 6.10750 -0.002782 -0.041313 -0.002316
2.64148 5.78229 10.21673 0.000666 -0.000093 -0.004990
4.59508 11.74828 7.50122 0.003425 -0.014064 0.016331
4.55723 5.80251 8.83190 -0.001309 -0.000374 0.003798
4.60283 16.66050 8.04997 -0.054035 0.023075 -0.017632
2.74659 15.00518 5.63008 -0.021790 0.038722 -0.013847
0.85460 14.93468 2.30181 -0.002375 0.001795 -0.001601
2.55817 4.50149 5.86640 0.000931 0.005283 0.000651
0.64048 4.47550 2.34099 0.001164 0.001695 0.000945
2.77332 14.90981 0.50242 0.003073 0.012217 0.014282
0.93076 15.13810 8.10307 -0.177842 0.147745 -0.036596
2.55694 4.47536 0.44489 0.001596 -0.000026 0.000392
0.64258 4.51378 7.74602 0.001748 0.001779 0.001319
6.49936 15.06563 5.65793 -0.035414 -0.011652 0.004677
4.70403 14.93060 2.28910 0.006528 0.006418 0.002874
6.38871 4.50651 5.86925 0.001141 -0.000158 -0.000329
4.47358 4.47637 2.34043 0.000488 -0.001990 0.000528
6.60284 14.93024 0.48134 0.009076 0.021823 0.005809
4.54996 15.03623 8.05747 -0.027436 -0.001494 0.006698
6.38955 4.47656 0.44448 -0.000041 0.000396 -0.000047
4.47326 4.51148 7.74748 0.001428 -0.000991 0.000722
0.09051 15.02230 1.64712 -0.008926 0.014854 -0.001750
7.14939 4.42417 6.52144 0.003114 -0.000963 0.001381
1.39905 4.38845 1.68877 0.003260 -0.000907 -0.001409
2.00798 15.02768 1.14916 -0.010486 0.013322 0.013982
0.17603 15.75437 7.99502 0.069344 -0.079206 0.029421
7.14757 4.39062 1.09772 0.002683 -0.001268 0.001425
1.40391 4.42777 7.09506 0.002619 -0.000984 -0.000226
7.21730 15.73160 5.62990 0.002545 0.031494 -0.027333
3.93008 15.02629 1.64591 -0.005022 0.006938 0.003422
3.31813 4.41839 6.51911 0.003072 0.001865 0.001317
5.23172 4.38990 1.68765 0.003401 -0.001390 -0.001570
5.83888 15.03491 1.13666 -0.005107 -0.000644 -0.009772
3.31533 4.38905 1.09749 0.003760 -0.000873 0.002555
5.23441 4.42738 7.09602 0.003436 -0.001276 -0.001309
3.48422 18.33535 6.94154 -0.027171 -0.066665 0.030233
3.52637 17.29253 6.91712 0.014586 0.030810 -0.043088
6.14426 17.06549 7.81735 0.069917 -0.017494 -0.058590
2.87801 17.23018 4.24610 0.103377 0.009018 -0.041803
4.29677 17.24072 9.50463 -0.033857 -0.039578 0.096260
1.00929 16.94733 5.88650 -0.011504 -0.064405 -0.025116
3.35722 20.06426 7.11086 0.039601 0.055355 -0.050259
4.38895 19.79303 5.86106 0.034354 0.212308 -0.041524
-----------------------------------------------------------------------------------
total drift: -0.002371 -0.011053 -0.032542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3718061842 eV
energy without entropy= -444.3531872089 energy(sigma->0) = -444.36559986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.164 1.794
6 0.709 0.930 0.151 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.164 1.796
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.920 0.165 1.790
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
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 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.934 0.153 1.796
37 0.704 0.922 0.168 1.793
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.490 2.077
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.246 2.940 0.010 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.979 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 0.147 0.006 0.000 0.153
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 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.144 0.004 0.000 0.149
74 0.960 2.267 0.008 3.234
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.003 5.056
--------------------------------------------------
tot 61.83 110.41 5.01 177.25
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 784.409
User time (sec): 782.633
System time (sec): 1.776
Elapsed time (sec): 784.537
Maximum memory used (kb): 1606732.
Average memory used (kb): N/A
Minor page faults: 179200
Major page faults: 0
Voluntary context switches: 10284