iterations/neb0_image08_iter8_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 09:40:57
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 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.439- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.656 0.521- 76 1.62 43 1.67 78 1.69 74 1.73 80 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.950- 55 1.68 7 2.35 17 2.38 37 2.40
17 0.103 0.542 0.822- 48 1.60 16 2.38 20 2.38 36 2.39
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 17 2.38 15 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.539 0.435- 43 1.66 6 2.35 27 2.36 38 2.37
27 0.606 0.542 0.314- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.35 37 2.39 17 2.39
37 0.601 0.541 0.820- 56 1.64 40 2.38 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.596 0.662 0.743- 75 1.58 77 1.59 56 1.64 74 1.69
43 0.327 0.590 0.529- 26 1.66 11 1.67
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.02 36 1.67
48 0.110 0.602 0.779- 63 1.03 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.592 0.538- 66 0.98 5 1.65
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.595 0.597 0.742- 42 1.64 37 1.64
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.096 0.628 0.707- 48 1.03
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.751 0.647- 79 0.96
74 0.454 0.688 0.639- 42 1.69 11 1.73
75 0.792 0.680 0.722- 42 1.58
76 0.284 0.682 0.391- 11 1.62
77 0.542 0.680 0.877- 42 1.59
78 0.141 0.664 0.581- 11 1.69
79 0.436 0.788 0.662- 73 0.96
80 0.556 0.676 0.467- 11 1.80
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)
0.849366190 0.307907670 0.062456660
0.850015880 0.385349310 0.444275500
0.099285560 0.307618600 0.192390300
0.099563910 0.383573710 0.317649800
0.859831190 0.542685600 0.438565130
0.102976470 0.537616390 0.305255450
0.847062580 0.459123550 0.066588770
0.845746160 0.229988980 0.442197150
0.099259870 0.458625900 0.191980650
0.095495910 0.229208370 0.313713440
0.343616320 0.656319250 0.521209630
0.850001660 0.308250300 0.565055500
0.849375870 0.384637200 0.938926070
0.099617190 0.309493040 0.694655540
0.100596240 0.388109580 0.813085360
0.852495570 0.537548880 0.950377070
0.103486810 0.541849290 0.821605600
0.851355550 0.464422700 0.560376740
0.845728140 0.229225620 0.942496250
0.101083230 0.466358000 0.690568180
0.095902920 0.230408810 0.814972690
0.349435090 0.307941040 0.062610100
0.350160070 0.384665900 0.443456990
0.599482460 0.308144430 0.192392320
0.600510320 0.384199000 0.317820020
0.349821530 0.539389140 0.434536920
0.606369300 0.542392810 0.313566970
0.353900350 0.458873990 0.068789890
0.345344780 0.229615340 0.442073380
0.601901700 0.461538820 0.199907360
0.595605590 0.229687530 0.313941640
0.348900950 0.307798670 0.564839020
0.351319620 0.384773670 0.939530440
0.599335890 0.308659100 0.693432970
0.600245200 0.386776980 0.811985180
0.353529600 0.537096870 0.952995460
0.600647690 0.541248800 0.819532410
0.351291960 0.463093690 0.560871960
0.345895360 0.229259530 0.942664070
0.601326560 0.464929360 0.690621280
0.595719580 0.229980980 0.814708210
0.596342820 0.661746070 0.742651270
0.326668910 0.590482250 0.529034320
0.113063480 0.589680750 0.208807710
0.334650420 0.178049940 0.540384070
0.084393040 0.177458150 0.215956820
0.363365010 0.589591680 0.046707570
0.110473620 0.602111520 0.779126410
0.334685750 0.177746870 0.041053240
0.084877780 0.179845350 0.713961380
0.870208980 0.591779710 0.538223690
0.617531190 0.591096000 0.208269750
0.834409400 0.178558400 0.540853590
0.584833540 0.178026860 0.215901160
0.861992120 0.590205940 0.043738320
0.594798700 0.596993140 0.742487960
0.834700240 0.177723530 0.040897620
0.584574690 0.179175490 0.714360170
0.012983290 0.594278780 0.149069920
0.933575280 0.175286290 0.601051570
0.183366240 0.173919040 0.155819690
0.263104060 0.594089970 0.107012730
0.096057800 0.627890990 0.706822070
0.933656020 0.174114680 0.101056010
0.184346920 0.176031780 0.654148150
0.952658030 0.621546700 0.534464100
0.515011640 0.595467060 0.150325350
0.433621120 0.174718580 0.600686860
0.683813600 0.174407000 0.155777520
0.763222720 0.594187640 0.105549830
0.433701030 0.174237300 0.101179320
0.683889860 0.175671020 0.654312210
0.443005330 0.751195440 0.646762340
0.454382790 0.687887380 0.639491340
0.791947670 0.679820660 0.721600750
0.283964990 0.682223680 0.390708750
0.542261300 0.680375140 0.877437190
0.141406240 0.663793100 0.581106790
0.435678870 0.788494280 0.661887400
0.556211400 0.676139720 0.466888350
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)
0.84936619 0.30790767 0.06245666
0.85001588 0.38534931 0.44427550
0.09928556 0.30761860 0.19239030
0.09956391 0.38357371 0.31764980
0.85983119 0.54268560 0.43856513
0.10297647 0.53761639 0.30525545
0.84706258 0.45912355 0.06658877
0.84574616 0.22998898 0.44219715
0.09925987 0.45862590 0.19198065
0.09549591 0.22920837 0.31371344
0.34361632 0.65631925 0.52120963
0.85000166 0.30825030 0.56505550
0.84937587 0.38463720 0.93892607
0.09961719 0.30949304 0.69465554
0.10059624 0.38810958 0.81308536
0.85249557 0.53754888 0.95037707
0.10348681 0.54184929 0.82160560
0.85135555 0.46442270 0.56037674
0.84572814 0.22922562 0.94249625
0.10108323 0.46635800 0.69056818
0.09590292 0.23040881 0.81497269
0.34943509 0.30794104 0.06261010
0.35016007 0.38466590 0.44345699
0.59948246 0.30814443 0.19239232
0.60051032 0.38419900 0.31782002
0.34982153 0.53938914 0.43453692
0.60636930 0.54239281 0.31356697
0.35390035 0.45887399 0.06878989
0.34534478 0.22961534 0.44207338
0.60190170 0.46153882 0.19990736
0.59560559 0.22968753 0.31394164
0.34890095 0.30779867 0.56483902
0.35131962 0.38477367 0.93953044
0.59933589 0.30865910 0.69343297
0.60024520 0.38677698 0.81198518
0.35352960 0.53709687 0.95299546
0.60064769 0.54124880 0.81953241
0.35129196 0.46309369 0.56087196
0.34589536 0.22925953 0.94266407
0.60132656 0.46492936 0.69062128
0.59571958 0.22998098 0.81470821
0.59634282 0.66174607 0.74265127
0.32666891 0.59048225 0.52903432
0.11306348 0.58968075 0.20880771
0.33465042 0.17804994 0.54038407
0.08439304 0.17745815 0.21595682
0.36336501 0.58959168 0.04670757
0.11047362 0.60211152 0.77912641
0.33468575 0.17774687 0.04105324
0.08487778 0.17984535 0.71396138
0.87020898 0.59177971 0.53822369
0.61753119 0.59109600 0.20826975
0.83440940 0.17855840 0.54085359
0.58483354 0.17802686 0.21590116
0.86199212 0.59020594 0.04373832
0.59479870 0.59699314 0.74248796
0.83470024 0.17772353 0.04089762
0.58457469 0.17917549 0.71436017
0.01298329 0.59427878 0.14906992
0.93357528 0.17528629 0.60105157
0.18336624 0.17391904 0.15581969
0.26310406 0.59408997 0.10701273
0.09605780 0.62789099 0.70682207
0.93365602 0.17411468 0.10105601
0.18434692 0.17603178 0.65414815
0.95265803 0.62154670 0.53446410
0.51501164 0.59546706 0.15032535
0.43362112 0.17471858 0.60068686
0.68381360 0.17440700 0.15577752
0.76322272 0.59418764 0.10554983
0.43370103 0.17423730 0.10117932
0.68388986 0.17567102 0.65431221
0.44300533 0.75119544 0.64676234
0.45438279 0.68788738 0.63949134
0.79194767 0.67982066 0.72160075
0.28396499 0.68222368 0.39070875
0.54226130 0.68037514 0.87743719
0.14140624 0.66379310 0.58110679
0.43567887 0.78849428 0.66188740
0.55621140 0.67613972 0.46688835
position of ions in cartesian coordinates (Angst):
6.50877805 7.79813123 0.67685906
6.51375669 9.75943369 4.81472911
0.76083517 7.79081019 2.08498370
0.76296820 9.71446449 3.44245347
6.58897239 13.74416404 4.75284434
0.78911899 13.61578022 3.30813268
6.49112526 11.62785485 0.72163981
6.48103740 5.82474691 4.79220549
0.76063831 11.61525127 2.08054422
0.73179471 5.80497702 3.39979411
2.63316622 16.62207259 5.64848427
6.51364772 7.80680875 6.12365337
6.50885223 9.74139865 10.17538594
0.76337649 7.83828263 7.52816270
0.77087905 9.82934084 8.81161745
6.53275880 13.61407044 10.29948341
0.79302977 13.72298349 8.90395350
6.52402272 11.76206218 6.07294843
6.48089931 5.80541390 10.21407691
0.77461090 11.81107598 7.48386691
0.73491367 5.83537960 8.83207093
2.67775604 7.79897637 0.67852193
2.68331163 9.74212552 4.80585870
4.59389404 7.80412746 2.08500559
4.60177063 9.73030071 3.44429819
2.68071737 13.66067724 4.70918958
4.64666858 13.73674878 3.39820678
2.71197377 11.62153445 0.74549392
2.64641158 5.81528402 4.79086416
4.61243292 11.68902446 2.16644804
4.56418520 5.81711232 3.40226718
2.67366287 7.79537068 6.12130732
2.69219738 9.74485492 10.18193566
4.59277086 7.81716210 7.51491339
4.59973899 9.79559115 8.79969451
2.70913268 13.60262275 10.32785958
4.60282331 13.70777536 8.88148581
2.69198542 11.72840341 6.07831526
2.65063073 5.80627271 10.21589562
4.60802556 11.77489396 7.48444237
4.56505871 5.82454430 8.82920470
4.56983466 16.75951332 8.04830490
2.50329652 14.95467156 5.73328247
0.86641675 14.93437261 2.26290344
2.56445963 4.50932839 5.85628267
0.64671230 4.49434060 2.34038021
2.78450241 14.93211681 0.50618208
0.84657040 15.24919678 8.44359548
2.56473037 4.50165278 0.44490464
0.65042692 4.55479930 7.73738511
6.66849843 14.98753129 5.83287007
4.73220326 14.97021552 2.25707343
6.39416267 4.52220575 5.86137098
4.48163790 4.50874386 2.33977701
6.60553181 14.94767368 0.47400355
4.55800192 15.11956766 8.04653507
6.39639141 4.50106167 0.44321814
4.47965431 4.53783429 7.74170690
0.09949225 15.05082324 1.61550948
7.15408073 4.43933564 6.51375214
1.40515383 4.40470839 1.68865849
2.01619272 15.04604140 1.15972478
0.73610053 15.90209279 7.66001455
7.15469945 4.40966321 1.09517025
1.41266888 4.45821607 7.08917358
7.30031375 15.74141603 5.79212641
3.94658570 15.08091785 1.62911490
3.32288200 4.42495770 6.50979968
5.24013200 4.41706656 1.68820149
5.84865203 15.04851501 1.14387095
3.32349436 4.41276871 1.09650660
5.24071639 4.44907939 7.09095154
3.39479414 19.02492595 7.00913164
3.48198076 17.42157336 6.93033392
6.06877419 17.21727400 7.82017494
2.17605211 17.27813336 4.23421231
4.15540257 17.23131687 9.50901496
1.08361016 16.81135681 6.29760537
3.33865075 19.96956383 7.17304584
4.26230358 17.12404978 5.05979044
--------------------------------------------------------------------------------------------------------
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 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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 2373
Maximum index for augmentation-charges 4209 (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) : 0.2105274E+04 (-0.1160377E+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 = 23979.58179721
-Hartree energ DENC = -38154.05298662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35799760
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00051819
eigenvalues EBANDS = -530.70008640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2105.27355648 eV
energy without entropy = 2105.27407467 energy(sigma->0) = 2105.27372921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243749E+04 (-0.2154382E+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 = 23979.58179721
-Hartree energ DENC = -38154.05298662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35799760
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01123596
eigenvalues EBANDS = -2774.46110620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.47570918 eV
energy without entropy = -138.48694513 energy(sigma->0) = -138.47945450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3269764E+03 (-0.3234801E+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 = 23979.58179721
-Hartree energ DENC = -38154.05298662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35799760
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01793803
eigenvalues EBANDS = -3101.40832371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.45210068 eV
energy without entropy = -465.43416265 energy(sigma->0) = -465.44612133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1251656E+02 (-0.1247017E+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 = 23979.58179721
-Hartree energ DENC = -38154.05298662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35799760
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01701797
eigenvalues EBANDS = -3113.92579969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.96865659 eV
energy without entropy = -477.95163863 energy(sigma->0) = -477.96298394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4940739E+00 (-0.4938026E+00)
number of electron 325.9999872 magnetization
augmentation part 12.2237826 magnetization
Broyden mixing:
rms(total) = 0.42820E+01 rms(broyden)= 0.42786E+01
rms(prec ) = 0.44706E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38154.05298662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35799760
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01706143
eigenvalues EBANDS = -3114.41983013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.46273049 eV
energy without entropy = -478.44566906 energy(sigma->0) = -478.45704335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3079639E+02 (-0.1445191E+02)
number of electron 325.9999890 magnetization
augmentation part 9.4137907 magnetization
Broyden mixing:
rms(total) = 0.27050E+01 rms(broyden)= 0.27028E+01
rms(prec ) = 0.27586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38559.79408846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70852375
PAW double counting = 19910.12955595 -19241.22974633
entropy T*S EENTRO = 0.02077314
eigenvalues EBANDS = -2697.96502597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.66633651 eV
energy without entropy = -447.68710965 energy(sigma->0) = -447.67326089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9531181E+00 (-0.2380268E+01)
number of electron 325.9999884 magnetization
augmentation part 9.1374344 magnetization
Broyden mixing:
rms(total) = 0.13333E+01 rms(broyden)= 0.13310E+01
rms(prec ) = 0.14010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
1.2113 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38606.62041936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59431204
PAW double counting = 26919.69501097 -26250.72085535
entropy T*S EENTRO = -0.00568969
eigenvalues EBANDS = -2654.11924848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.71321845 eV
energy without entropy = -446.70752877 energy(sigma->0) = -446.71132189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.5905540E+00 (-0.7255862E+00)
number of electron 325.9999892 magnetization
augmentation part 8.9815077 magnetization
Broyden mixing:
rms(total) = 0.98072E+00 rms(broyden)= 0.97746E+00
rms(prec ) = 0.10515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
1.2853 1.2853 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38617.12710670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.37575773
PAW double counting = 30932.28790800 -30263.06798636
entropy T*S EENTRO = 0.02115704
eigenvalues EBANDS = -2647.25717358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.30377246 eV
energy without entropy = -447.32492950 energy(sigma->0) = -447.31082480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2007356E+01 (-0.1937682E+00)
number of electron 325.9999892 magnetization
augmentation part 9.1434032 magnetization
Broyden mixing:
rms(total) = 0.45915E+00 rms(broyden)= 0.45904E+00
rms(prec ) = 0.49208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
2.1171 1.0563 1.0563 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38629.32111744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56545386
PAW double counting = 32934.78971287 -32265.30076223
entropy T*S EENTRO = -0.03014727
eigenvalues EBANDS = -2634.46322800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29641678 eV
energy without entropy = -445.26626951 energy(sigma->0) = -445.28636769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.8508121E+00 (-0.1029683E+01)
number of electron 325.9999883 magnetization
augmentation part 9.4900537 magnetization
Broyden mixing:
rms(total) = 0.73864E+00 rms(broyden)= 0.73405E+00
rms(prec ) = 0.82999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.3339 1.0008 1.0008 0.5320 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38657.21707337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80787920
PAW double counting = 34536.83803206 -33867.24786615
entropy T*S EENTRO = -0.00972212
eigenvalues EBANDS = -2609.78214991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14722887 eV
energy without entropy = -446.13750676 energy(sigma->0) = -446.14398817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9495633E+00 (-0.8026805E-01)
number of electron 325.9999888 magnetization
augmentation part 9.2312949 magnetization
Broyden mixing:
rms(total) = 0.13998E+00 rms(broyden)= 0.13241E+00
rms(prec ) = 0.14157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
2.3176 1.0744 1.0744 0.6464 0.5474 0.5474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38665.65788266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71748881
PAW double counting = 35085.37623672 -34415.98648333
entropy T*S EENTRO = -0.05204512
eigenvalues EBANDS = -2601.05865143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19766560 eV
energy without entropy = -445.14562048 energy(sigma->0) = -445.18031722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1356378E+00 (-0.9179950E-01)
number of electron 325.9999885 magnetization
augmentation part 9.3483516 magnetization
Broyden mixing:
rms(total) = 0.41198E+00 rms(broyden)= 0.41073E+00
rms(prec ) = 0.47071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.2815 1.3450 0.8764 0.8764 0.9544 0.5118 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38666.71461959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73636138
PAW double counting = 35003.78348535 -34334.36761631
entropy T*S EENTRO = -0.03955038
eigenvalues EBANDS = -2600.19503530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33330344 eV
energy without entropy = -445.29375306 energy(sigma->0) = -445.32011998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.3093604E-01 (-0.2358446E+00)
number of electron 325.9999891 magnetization
augmentation part 9.1207278 magnetization
Broyden mixing:
rms(total) = 0.29949E+00 rms(broyden)= 0.29393E+00
rms(prec ) = 0.33615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
2.2796 1.7804 0.9125 0.9125 0.6993 0.6993 0.5799 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38667.21899765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95049292
PAW double counting = 34966.92166639 -34297.51009167
entropy T*S EENTRO = -0.02206696
eigenvalues EBANDS = -2599.88704184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30236740 eV
energy without entropy = -445.28030044 energy(sigma->0) = -445.29501175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5294515E-01 (-0.6730636E-02)
number of electron 325.9999890 magnetization
augmentation part 9.1647901 magnetization
Broyden mixing:
rms(total) = 0.14521E+00 rms(broyden)= 0.14514E+00
rms(prec ) = 0.16435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.4735 2.4735 0.9599 0.9599 0.7453 0.7453 0.5700 0.5700 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38668.86617438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00256477
PAW double counting = 34911.27638021 -34241.82837011
entropy T*S EENTRO = -0.04282247
eigenvalues EBANDS = -2598.25467168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24942225 eV
energy without entropy = -445.20659978 energy(sigma->0) = -445.23514809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.8530389E-03 (-0.1686972E-01)
number of electron 325.9999888 magnetization
augmentation part 9.2451767 magnetization
Broyden mixing:
rms(total) = 0.11011E+00 rms(broyden)= 0.10774E+00
rms(prec ) = 0.12532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
2.5335 2.5335 0.9553 0.9553 0.6778 0.6778 0.9324 0.6874 0.5594 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38670.02803884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05234465
PAW double counting = 34776.40985159 -34106.90888222
entropy T*S EENTRO = -0.06420286
eigenvalues EBANDS = -2597.17501902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25027529 eV
energy without entropy = -445.18607243 energy(sigma->0) = -445.22887433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2577840E-02 (-0.2652757E-02)
number of electron 325.9999888 magnetization
augmentation part 9.2227718 magnetization
Broyden mixing:
rms(total) = 0.26161E-01 rms(broyden)= 0.25873E-01
rms(prec ) = 0.29993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.5785 2.5785 1.0078 1.0078 1.0084 0.6792 0.6792 0.6205 0.6205 0.5187
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38670.07909237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08073217
PAW double counting = 34751.28551405 -34081.78381535
entropy T*S EENTRO = -0.06234903
eigenvalues EBANDS = -2597.15235834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24769745 eV
energy without entropy = -445.18534842 energy(sigma->0) = -445.22691444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1891272E-02 (-0.2260070E-03)
number of electron 325.9999888 magnetization
augmentation part 9.2264928 magnetization
Broyden mixing:
rms(total) = 0.28422E-01 rms(broyden)= 0.28418E-01
rms(prec ) = 0.33415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.8872 2.3859 1.3801 1.0278 1.0278 0.7038 0.7038 0.6704 0.6704 0.6456
0.5566 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38670.00216103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08170538
PAW double counting = 34727.09206062 -34057.59441999
entropy T*S EENTRO = -0.06282346
eigenvalues EBANDS = -2597.22762165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24958872 eV
energy without entropy = -445.18676526 energy(sigma->0) = -445.22864757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.2251643E-02 (-0.7483971E-03)
number of electron 325.9999889 magnetization
augmentation part 9.2049670 magnetization
Broyden mixing:
rms(total) = 0.36062E-01 rms(broyden)= 0.35572E-01
rms(prec ) = 0.40913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.9445 2.3059 2.3059 1.0140 1.0140 0.7028 0.7028 0.9366 0.8026 0.6484
0.6484 0.5278 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38670.15483877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11859232
PAW double counting = 34719.40952052 -34049.92317977
entropy T*S EENTRO = -0.05651683
eigenvalues EBANDS = -2597.10908924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25184036 eV
energy without entropy = -445.19532353 energy(sigma->0) = -445.23300142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1657646E-02 (-0.1744635E-03)
number of electron 325.9999889 magnetization
augmentation part 9.2125831 magnetization
Broyden mixing:
rms(total) = 0.10586E-01 rms(broyden)= 0.10515E-01
rms(prec ) = 0.12150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
3.4549 2.4090 2.4090 0.7080 0.7080 0.9800 0.9800 0.9142 0.8629 0.8629
0.6615 0.6615 0.5309 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38670.10095889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12155659
PAW double counting = 34712.48284988 -34042.99697121
entropy T*S EENTRO = -0.05904313
eigenvalues EBANDS = -2597.16460265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25349801 eV
energy without entropy = -445.19445488 energy(sigma->0) = -445.23381697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1934503E-02 (-0.9723046E-04)
number of electron 325.9999888 magnetization
augmentation part 9.2189547 magnetization
Broyden mixing:
rms(total) = 0.80560E-02 rms(broyden)= 0.78686E-02
rms(prec ) = 0.93207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
3.5452 2.3912 2.3912 1.0808 1.0808 0.9742 0.9742 0.7082 0.7082 0.9679
0.3409 0.6638 0.6638 0.5296 0.6643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.91140284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11543468
PAW double counting = 34700.19670997 -34030.70749707
entropy T*S EENTRO = -0.06074108
eigenvalues EBANDS = -2597.35160759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25543251 eV
energy without entropy = -445.19469143 energy(sigma->0) = -445.23518549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1024539E-02 (-0.3660318E-04)
number of electron 325.9999889 magnetization
augmentation part 9.2165806 magnetization
Broyden mixing:
rms(total) = 0.32679E-02 rms(broyden)= 0.32103E-02
rms(prec ) = 0.37900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
4.2514 2.7478 2.2354 2.2354 0.9582 0.9582 0.7078 0.7078 1.0059 1.0059
0.8669 0.3409 0.7594 0.6511 0.6511 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.77139269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11412183
PAW double counting = 34706.72102289 -34037.23051450
entropy T*S EENTRO = -0.05990313
eigenvalues EBANDS = -2597.49346288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25645705 eV
energy without entropy = -445.19655393 energy(sigma->0) = -445.23648934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9205208E-03 (-0.1382272E-04)
number of electron 325.9999888 magnetization
augmentation part 9.2169605 magnetization
Broyden mixing:
rms(total) = 0.95218E-03 rms(broyden)= 0.94868E-03
rms(prec ) = 0.11643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
5.5245 2.9583 2.3485 1.9229 1.0911 1.0911 0.9735 0.9735 0.7078 0.7078
1.0436 0.3409 0.8069 0.8069 0.6528 0.6528 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.59924191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11321333
PAW double counting = 34715.10006366 -34045.60827548
entropy T*S EENTRO = -0.06003137
eigenvalues EBANDS = -2597.66677722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25737757 eV
energy without entropy = -445.19734620 energy(sigma->0) = -445.23736712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2445138E-03 (-0.8331239E-05)
number of electron 325.9999888 magnetization
augmentation part 9.2182572 magnetization
Broyden mixing:
rms(total) = 0.47415E-02 rms(broyden)= 0.47201E-02
rms(prec ) = 0.54137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
5.9248 2.8978 2.2866 2.2299 1.1398 1.1398 0.7078 0.7078 0.9376 0.9376
0.9709 0.9709 0.3409 0.6565 0.6565 0.7413 0.7413 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.53541936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11312481
PAW double counting = 34715.31870711 -34045.82751488
entropy T*S EENTRO = -0.06045568
eigenvalues EBANDS = -2597.72973551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25762209 eV
energy without entropy = -445.19716641 energy(sigma->0) = -445.23747019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7451727E-04 (-0.4057958E-05)
number of electron 325.9999888 magnetization
augmentation part 9.2167745 magnetization
Broyden mixing:
rms(total) = 0.57697E-03 rms(broyden)= 0.46757E-03
rms(prec ) = 0.54715E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
6.5692 2.9145 2.2692 2.2692 1.2786 1.2786 0.7079 0.7079 0.9476 0.9476
1.1322 1.0116 1.0116 0.3409 0.6581 0.6581 0.7344 0.7344 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.48647241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11346246
PAW double counting = 34715.87436421 -34046.38326809
entropy T*S EENTRO = -0.05999303
eigenvalues EBANDS = -2597.77946116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25769660 eV
energy without entropy = -445.19770357 energy(sigma->0) = -445.23769893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.8264323E-04 (-0.7542136E-06)
number of electron 325.9999888 magnetization
augmentation part 9.2165950 magnetization
Broyden mixing:
rms(total) = 0.46774E-03 rms(broyden)= 0.45685E-03
rms(prec ) = 0.54430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
7.2639 2.8316 2.5370 2.5370 1.2904 1.2904 1.0943 1.0943 1.1166 1.1166
0.7079 0.7079 0.9107 0.9107 0.3409 0.6577 0.6577 0.7384 0.7384 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.43215053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11292219
PAW double counting = 34715.39112718 -34045.90020515
entropy T*S EENTRO = -0.05994839
eigenvalues EBANDS = -2597.83319597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25777925 eV
energy without entropy = -445.19783086 energy(sigma->0) = -445.23779645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4937348E-04 (-0.6041297E-06)
number of electron 325.9999889 magnetization
augmentation part 9.2162449 magnetization
Broyden mixing:
rms(total) = 0.15687E-02 rms(broyden)= 0.15637E-02
rms(prec ) = 0.17982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
7.5144 2.9604 2.5022 2.5022 1.7084 1.1968 1.1968 0.7079 0.7079 0.9447
0.9447 1.1107 1.1107 0.9869 0.9869 0.3409 0.6573 0.6573 0.5317 0.7378
0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.38589194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11248756
PAW double counting = 34715.25476442 -34045.76399049
entropy T*S EENTRO = -0.05986349
eigenvalues EBANDS = -2597.87900609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25782862 eV
energy without entropy = -445.19796513 energy(sigma->0) = -445.23787412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1842308E-04 (-0.3661867E-06)
number of electron 325.9999888 magnetization
augmentation part 9.2166446 magnetization
Broyden mixing:
rms(total) = 0.34250E-03 rms(broyden)= 0.32848E-03
rms(prec ) = 0.37776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
7.6518 3.0995 2.7034 2.7034 2.2452 1.4193 1.4193 0.7079 0.7079 1.0605
1.0605 0.9207 0.9207 1.0228 1.0228 0.3409 0.9098 0.5317 0.6572 0.6572
0.7273 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.36287935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11209918
PAW double counting = 34714.88354661 -34045.39266197
entropy T*S EENTRO = -0.05998306
eigenvalues EBANDS = -2597.90163987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25784704 eV
energy without entropy = -445.19786398 energy(sigma->0) = -445.23785269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2356094E-04 (-0.7397617E-06)
number of electron 325.9999888 magnetization
augmentation part 9.2172141 magnetization
Broyden mixing:
rms(total) = 0.14670E-02 rms(broyden)= 0.14560E-02
rms(prec ) = 0.16706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
7.7188 3.3120 2.4801 2.4801 2.4559 1.3440 1.3440 1.1287 1.1287 0.7079
0.7079 0.9401 0.9401 0.9856 0.9856 0.3409 0.9029 0.9029 0.6576 0.6576
0.5317 0.7345 0.7345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.33152176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11165984
PAW double counting = 34714.62758306 -34045.13647265
entropy T*S EENTRO = -0.06014181
eigenvalues EBANDS = -2597.93264869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25787060 eV
energy without entropy = -445.19772879 energy(sigma->0) = -445.23782333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1688211E-05 (-0.2665522E-06)
number of electron 325.9999888 magnetization
augmentation part 9.2172141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23979.58179721
-Hartree energ DENC = -38669.32462090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11186760
PAW double counting = 34714.84189946 -34045.35097691
entropy T*S EENTRO = -0.06003557
eigenvalues EBANDS = -2597.93967738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25787229 eV
energy without entropy = -445.19783673 energy(sigma->0) = -445.23786044
--------------------------------------------------------------------------------------------------------
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 -89.8157 2 -89.8298 3 -89.8107 4 -89.8121 5 -89.9260
6 -89.9020 7 -89.6805 8 -90.1623 9 -89.6792 10 -90.1546
11 -90.2491 12 -89.7843 13 -89.8299 14 -89.8138 15 -89.9107
16 -90.0627 17 -90.0568 18 -89.8072 19 -90.1469 20 -89.8505
21 -90.1615 22 -89.8149 23 -89.8386 24 -89.8165 25 -89.7979
26 -89.9806 27 -90.0117 28 -89.6810 29 -90.1642 30 -89.7188
31 -90.1597 32 -89.7857 33 -89.8357 34 -89.7969 35 -89.8743
36 -90.0528 37 -90.2336 38 -89.8306 39 -90.1472 40 -89.8705
41 -90.1595 42 -90.3100 43 -76.4266 44 -76.7157 45 -76.9413
46 -76.9416 47 -76.6925 48 -76.3332 49 -76.9434 50 -76.9489
51 -76.3372 52 -76.7575 53 -76.9365 54 -76.9434 55 -76.7134
56 -76.6495 57 -76.9448 58 -76.9387 59 -39.9121 60 -40.2534
61 -40.2802 62 -39.8056 63 -39.5555 64 -40.2773 65 -40.2538
66 -40.0687 67 -39.8949 68 -40.2619 69 -40.2780 70 -39.8218
71 -40.2790 72 -40.2470 73 -37.9681 74 -68.6572 75 -80.6250
76 -79.6000 77 -80.5371 78 -80.4112 79 -77.9750 80 -79.6836
E-fermi : -0.8345 XC(G=0): -5.5258 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0561 2.00000
2 -24.6485 2.00000
3 -24.5276 2.00000
4 -23.8681 2.00000
5 -23.0666 2.00000
6 -22.3439 2.00000
7 -21.6811 2.00000
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21 -20.3979 2.00000
22 -20.3281 2.00000
23 -15.3975 2.00000
24 -12.3328 2.00000
25 -11.6500 2.00000
26 -11.3358 2.00000
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29 -10.8688 2.00000
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31 -10.5708 2.00000
32 -10.4160 2.00000
33 -10.3868 2.00000
34 -10.2858 2.00000
35 -10.2596 2.00000
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120 -4.0227 2.00000
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122 -3.8831 2.00000
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129 -3.5688 2.00000
130 -3.4867 2.00000
131 -3.4614 2.00000
132 -3.4464 2.00000
133 -3.4012 2.00000
134 -3.3753 2.00000
135 -3.1599 2.00000
136 -3.1279 2.00000
137 -3.0348 2.00000
138 -2.6115 2.00000
139 -2.5931 2.00000
140 -2.5365 2.00000
141 -2.4129 2.00000
142 -2.3289 2.00000
143 -2.3047 2.00000
144 -2.2923 2.00000
145 -2.2728 2.00000
146 -2.2514 2.00000
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148 -2.2113 2.00000
149 -2.1900 2.00000
150 -2.1826 2.00000
151 -2.1555 2.00000
152 -2.1439 2.00000
153 -2.0361 2.00000
154 -1.9507 2.00000
155 -1.9328 2.00000
156 -1.9186 2.00000
157 -1.8134 2.00000
158 -1.7239 2.00000
159 -1.5917 2.00000
160 -1.4122 2.00034
161 -1.0769 2.07086
162 -0.9010 1.52925
163 -0.8171 0.85295
164 -0.5828 -0.07057
165 0.3361 -0.00000
166 0.6567 -0.00000
167 0.6656 -0.00000
168 0.7299 -0.00000
169 0.7332 -0.00000
170 0.7361 -0.00000
171 0.9053 -0.00000
172 0.9443 -0.00000
173 0.9936 -0.00000
174 1.0105 -0.00000
175 1.1042 -0.00000
176 1.2113 -0.00000
177 1.2602 -0.00000
178 1.3972 -0.00000
179 1.5950 -0.00000
180 1.6414 -0.00000
181 1.7257 -0.00000
182 1.7403 -0.00000
183 2.0846 -0.00000
184 2.1009 -0.00000
185 2.1657 -0.00000
186 2.2471 -0.00000
187 2.2600 -0.00000
188 2.3172 -0.00000
189 2.4225 -0.00000
190 2.4544 -0.00000
191 2.4989 -0.00000
192 2.5075 -0.00000
193 2.5451 -0.00000
194 2.5715 -0.00000
195 2.6352 -0.00000
196 2.8212 -0.00000
197 2.8354 -0.00000
198 2.8952 -0.00000
199 3.0209 -0.00000
200 3.1206 -0.00000
201 3.1920 -0.00000
202 3.2044 -0.00000
203 3.2234 -0.00000
204 3.2566 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0546 2.00000
2 -24.6485 2.00000
3 -24.5274 2.00000
4 -23.8680 2.00000
5 -23.0654 2.00000
6 -22.3429 2.00000
7 -21.5249 2.00000
8 -21.5221 2.00000
9 -21.4913 2.00000
10 -21.4891 2.00000
11 -21.3902 2.00000
12 -21.3597 2.00000
13 -20.8331 2.00000
14 -20.8309 2.00000
15 -20.7941 2.00000
16 -20.7911 2.00000
17 -20.6927 2.00000
18 -20.5842 2.00000
19 -20.5285 2.00000
20 -20.5242 2.00000
21 -20.4028 2.00000
22 -20.3735 2.00000
23 -15.3965 2.00000
24 -11.8042 2.00000
25 -11.7989 2.00000
26 -11.1721 2.00000
27 -11.1664 2.00000
28 -10.9405 2.00000
29 -10.9157 2.00000
30 -10.7976 2.00000
31 -10.7912 2.00000
32 -10.6844 2.00000
33 -10.6246 2.00000
34 -10.5040 2.00000
35 -10.4868 2.00000
36 -10.3024 2.00000
37 -10.2686 2.00000
38 -10.2621 2.00000
39 -10.2403 2.00000
40 -9.6977 2.00000
41 -9.6954 2.00000
42 -9.6214 2.00000
43 -9.5514 2.00000
44 -9.5307 2.00000
45 -9.4101 2.00000
46 -9.3672 2.00000
47 -9.3614 2.00000
48 -9.3026 2.00000
49 -9.2818 2.00000
50 -8.6536 2.00000
51 -8.6415 2.00000
52 -8.6241 2.00000
53 -8.4331 2.00000
54 -8.4194 2.00000
55 -8.3438 2.00000
56 -8.2303 2.00000
57 -8.0296 2.00000
58 -7.7914 2.00000
59 -7.6856 2.00000
60 -7.5099 2.00000
61 -7.5027 2.00000
62 -7.4205 2.00000
63 -7.3841 2.00000
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66 -7.0007 2.00000
67 -6.8474 2.00000
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70 -6.6827 2.00000
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72 -6.4734 2.00000
73 -6.4085 2.00000
74 -6.3010 2.00000
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77 -5.9909 2.00000
78 -5.9184 2.00000
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80 -5.8248 2.00000
81 -5.7961 2.00000
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91 -5.3340 2.00000
92 -5.3257 2.00000
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100 -4.8927 2.00000
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103 -4.8394 2.00000
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121 -3.9926 2.00000
122 -3.9638 2.00000
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125 -3.8605 2.00000
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128 -3.7670 2.00000
129 -3.7316 2.00000
130 -3.6173 2.00000
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136 -3.2302 2.00000
137 -3.2033 2.00000
138 -3.0870 2.00000
139 -3.0568 2.00000
140 -3.0262 2.00000
141 -3.0042 2.00000
142 -2.9736 2.00000
143 -2.8839 2.00000
144 -2.8573 2.00000
145 -2.6143 2.00000
146 -2.5304 2.00000
147 -2.3096 2.00000
148 -2.3018 2.00000
149 -2.2637 2.00000
150 -2.1957 2.00000
151 -2.1801 2.00000
152 -2.1749 2.00000
153 -2.1598 2.00000
154 -2.1248 2.00000
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159 -1.8414 2.00000
160 -1.8045 2.00000
161 -1.7854 2.00000
162 -1.6512 2.00000
163 -1.6460 2.00000
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170 1.5927 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.6480 2.00000
3 -24.5272 2.00000
4 -23.8679 2.00000
5 -23.0660 2.00000
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160 -1.2251 2.01858
161 -1.2121 2.02258
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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 30157.17291-35832.89353 29655.23680 103.94494 19.66316 10.55328
Hartree 34555.61840-29469.39501 33582.97665 37.13743 32.67303 29.50052
E(xc) -1328.31340 -1329.82372 -1327.56294 0.28810 -0.10140 -0.23026
Local -68974.92222 61037.13024-67458.57838 -138.24430 -55.71646 -50.81846
n-local 891.55038 907.49466 909.40969 -0.30090 -0.29403 2.93505
augment -22.24140 -20.61843 -24.55310 -0.43391 0.06578 1.25954
Kinetic 4573.42256 4544.59751 4500.42103 -4.88087 5.39523 6.39075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1561267 -18.9516267 -18.0935876 -2.4895247 1.6853189 -0.4095689
in kB -2.4042022 -14.4365379 -13.7829205 -1.8964134 1.2838038 -0.3119921
external PRESSURE = -10.2078869 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.273E+02 -.121E+03 0.225E+02 0.322E+02 0.127E+03 -.228E+02 -.496E+01 -.619E+01 0.126E+00 0.743E-04 -.825E-03 0.529E-04
0.378E+02 -.845E+02 0.289E+02 -.430E+02 0.855E+02 -.332E+02 0.519E+01 -.993E+00 0.429E+01 -.109E-03 -.743E-03 -.399E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.470E+01 -.204E-04 0.380E-03 -.416E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 -.167E-05 0.250E-03 -.126E-05
0.326E+02 -.844E+02 -.321E+02 -.374E+02 0.853E+02 0.365E+02 0.483E+01 -.914E+00 -.439E+01 0.250E-03 -.773E-03 -.463E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.860E+00 -.470E+01 -.904E-05 0.248E-03 0.105E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.851E+00 0.466E+01 -.319E-04 0.383E-03 0.328E-04
-.790E+00 -.557E+02 0.999E+01 0.121E+01 0.479E+02 -.114E+02 -.430E+00 0.734E+01 0.133E+01 -.176E-03 0.165E-02 0.205E-03
0.284E+02 -.577E+03 -.728E+02 -.340E+02 0.592E+03 0.726E+02 0.507E+01 -.152E+02 0.787E+00 -.206E-02 -.765E-03 0.192E-02
-.214E+03 -.813E+03 -.673E+02 0.260E+03 0.829E+03 0.602E+02 -.452E+02 -.154E+02 0.698E+01 0.472E-02 -.388E-02 0.331E-02
0.120E+03 -.837E+03 0.355E+03 -.131E+03 0.857E+03 -.394E+03 0.105E+02 -.205E+02 0.384E+02 -.392E-02 -.254E-02 -.397E-02
0.518E+02 -.803E+03 -.331E+03 -.648E+02 0.819E+03 0.375E+03 0.129E+02 -.157E+02 -.437E+02 0.171E-02 -.437E-02 0.550E-02
0.199E+03 -.761E+03 -.279E+02 -.227E+03 0.773E+03 0.372E+02 0.282E+02 -.118E+02 -.890E+01 -.500E-02 -.479E-02 -.707E-03
0.213E+02 -.842E+03 -.409E+02 -.243E+02 0.890E+03 0.492E+02 0.297E+01 -.474E+02 -.814E+01 -.561E-03 0.575E-02 0.974E-03
-.248E+03 -.743E+03 0.256E+03 0.273E+03 0.754E+03 -.268E+03 -.242E+02 -.124E+02 0.120E+02 0.278E-02 -.414E-02 -.970E-02
-----------------------------------------------------------------------------------------------
-.947E+02 0.697E+02 0.427E+02 -.568E-13 -.114E-11 0.000E+00 0.948E+02 -.696E+02 -.426E+02 -.326E-02 -.695E-01 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50878 7.79813 0.67686 0.003574 0.001101 0.006007
6.51376 9.75943 4.81473 0.001696 -0.007910 0.011854
0.76084 7.79081 2.08498 0.004572 -0.000271 0.001040
0.76297 9.71446 3.44245 -0.004481 0.009424 -0.012035
6.58897 13.74416 4.75284 0.035483 0.103013 0.033921
0.78912 13.61578 3.30813 -0.015453 0.048069 -0.012487
6.49113 11.62785 0.72164 -0.007993 0.012730 0.004372
6.48104 5.82475 4.79221 0.001951 0.000158 0.000032
0.76064 11.61525 2.08054 0.004323 0.008270 0.002766
0.73179 5.80498 3.39979 -0.000888 -0.001689 -0.002645
2.63317 16.62207 5.64848 0.343870 1.354091 -0.639072
6.51365 7.80681 6.12365 0.001257 -0.005792 0.002895
6.50885 9.74140 10.17539 -0.003062 0.005912 0.012499
0.76338 7.83828 7.52816 0.002140 0.002714 -0.002107
0.77088 9.82934 8.81162 0.000798 -0.008306 -0.006103
6.53276 13.61407 10.29948 -0.057678 -0.014454 0.046709
0.79303 13.72298 8.90395 -0.031425 -0.296162 0.178766
6.52402 11.76206 6.07295 -0.009053 -0.003696 -0.009721
6.48090 5.80541 10.21408 0.002325 -0.001670 0.002506
0.77461 11.81108 7.48387 -0.012556 -0.078420 -0.042162
0.73491 5.83538 8.83207 0.002439 0.002247 -0.001206
2.67776 7.79898 0.67852 0.002799 -0.000234 0.005100
2.68331 9.74213 4.80586 -0.004609 0.003423 -0.007433
4.59389 7.80413 2.08501 0.000928 0.004488 -0.001082
4.60177 9.73030 3.44430 0.003985 0.004930 0.002939
2.68072 13.66068 4.70919 0.001842 0.330856 0.078033
4.64667 13.73675 3.39821 0.053104 -0.093135 -0.122259
2.71197 11.62153 0.74549 0.010004 0.022983 0.008285
2.64641 5.81528 4.79086 0.002487 -0.000300 -0.002524
4.61243 11.68902 2.16645 0.003255 -0.048383 -0.015593
4.56419 5.81711 3.40227 0.005118 0.000935 0.002652
2.67366 7.79537 6.12131 0.001244 0.006502 0.004205
2.69220 9.74485 10.18194 0.001878 0.006649 0.015119
4.59277 7.81716 7.51491 0.002471 0.000649 -0.001142
4.59974 9.79559 8.79969 -0.003224 0.002640 0.007495
2.70913 13.60262 10.32786 0.013238 0.011012 0.030059
4.60282 13.70778 8.88149 0.014922 0.074991 0.000276
2.69199 11.72840 6.07832 0.015288 0.016677 0.031737
2.65063 5.80627 10.21590 0.001671 -0.004150 0.003013
4.60803 11.77489 7.48444 0.008134 0.006523 0.008287
4.56506 5.82454 8.82920 0.001709 -0.000244 -0.002638
4.56983 16.75951 8.04830 -0.102540 -0.038386 0.060091
2.50330 14.95467 5.73328 0.781543 0.140216 -0.608022
0.86642 14.93437 2.26290 0.012665 -0.070458 0.047335
2.56446 4.50933 5.85628 0.001650 -0.000794 -0.000924
0.64671 4.49434 2.34038 -0.000431 -0.005391 -0.001423
2.78450 14.93212 0.50618 0.007617 -0.053603 -0.054642
0.84657 15.24920 8.44360 -0.086800 1.595370 -1.134516
2.56473 4.50165 0.44490 -0.000795 -0.004389 -0.000014
0.65043 4.55480 7.73739 -0.002709 -0.002676 -0.003528
6.66850 14.98753 5.83287 -0.017706 -0.079798 -0.029303
4.73220 14.97022 2.25707 -0.074463 0.004762 0.197330
6.39416 4.52221 5.86137 0.000950 -0.005106 -0.001902
4.48164 4.50874 2.33978 0.001503 -0.003555 0.000168
6.60553 14.94767 0.47400 0.032183 -0.051611 -0.084272
4.55800 15.11957 8.04654 0.027583 -0.371447 0.092262
6.39639 4.50106 0.44322 -0.000272 -0.003541 0.001349
4.47965 4.53783 7.74171 -0.000775 -0.004850 -0.001605
0.09949 15.05082 1.61551 0.000522 -0.010876 0.020170
7.15408 4.43934 6.51375 0.001638 0.002584 -0.000284
1.40515 4.40471 1.68866 0.002589 0.000732 -0.000160
2.01619 15.04604 1.15972 -0.005152 -0.005882 -0.002409
0.73610 15.90209 7.66001 0.276784 -1.070090 0.935234
7.15470 4.40966 1.09517 0.002455 -0.000585 -0.001103
1.41267 4.45822 7.08917 0.002424 0.000303 0.000557
7.30031 15.74142 5.79213 -0.075581 -0.052565 -0.163974
3.94659 15.08092 1.62911 0.000489 -0.021415 0.025825
3.32288 4.42496 6.50980 0.003693 0.001990 -0.001635
5.24013 4.41707 1.68820 0.001128 0.001271 -0.000365
5.84865 15.04852 1.14387 -0.020502 0.005222 0.009359
3.32349 4.41277 1.09651 0.000613 0.002239 0.000532
5.24072 4.44908 7.09095 0.002545 -0.001607 0.000004
3.39479 19.02493 7.00913 -0.011944 -0.492702 -0.051292
3.48198 17.42157 6.93033 -0.479029 -0.243849 0.530425
6.06877 17.21727 7.82017 0.285677 0.132567 -0.099593
2.17605 17.27813 4.23421 -0.720310 -0.500335 0.006063
4.15540 17.23132 9.50901 -0.054901 0.063209 0.247871
1.08361 16.81136 6.29761 -0.540394 0.068215 0.405720
3.33865 19.96956 7.17305 -0.043433 0.844596 0.110151
4.26230 17.12405 5.05979 0.393401 -1.243935 -0.069836
-----------------------------------------------------------------------------------
total drift: 0.059723 0.027489 0.072739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2578722929 eV
energy without entropy= -445.1978367263 energy(sigma->0) = -445.23786044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.921 0.168 1.791
6 0.710 0.928 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.600 0.897 0.459 1.956
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.716 0.909 0.152 1.777
17 0.707 0.918 0.196 1.820
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.919 0.164 1.789
27 0.710 0.911 0.150 1.771
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.926 0.057 1.712
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.152 1.778
37 0.706 0.900 0.168 1.775
38 0.726 0.923 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.725 0.918 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.632 0.969 0.500 2.101
43 1.244 2.944 0.006 4.194
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.234 2.960 0.007 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.946 0.009 4.197
52 1.246 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.971 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.127 0.005 0.000 0.132
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.008 0.001 0.145
74 1.025 2.047 0.007 3.079
75 1.474 3.755 0.006 5.234
76 1.474 3.749 0.005 5.229
77 1.475 3.750 0.006 5.231
78 1.470 3.756 0.004 5.230
79 1.471 3.753 0.007 5.231
80 1.487 3.673 0.004 5.164
--------------------------------------------------
tot 61.81 110.35 5.03 177.18
total amount of memory used by VASP MPI-rank0 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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): 821.072
User time (sec): 819.292
System time (sec): 1.780
Elapsed time (sec): 821.114
Maximum memory used (kb): 1580652.
Average memory used (kb): N/A
Minor page faults: 175356
Major page faults: 0
Voluntary context switches: 8547