./iterations/neb0_image05_iter34_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 15:50:33
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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.656 0.520- 76 1.57 43 1.59 78 1.60 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.67 27 2.34 6 2.35 38 2.38
27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.194- 25 2.35 7 2.35 28 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.348 0.537 0.950- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.37 20 2.37 23 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.608 0.659 0.739- 75 1.59 77 1.59 56 1.60 74 1.81
43 0.356 0.594 0.519- 11 1.59 26 1.67
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.601 0.761- 63 0.98 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.529- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 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 1.69
56 0.591 0.597 0.743- 42 1.60 37 1.69
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 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.042 0.622 0.726- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.944 0.621 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.432 0.753 0.656- 79 0.91
74 0.482 0.688 0.614- 80 1.44 11 1.77 42 1.81
75 0.804 0.678 0.720- 42 1.59
76 0.342 0.678 0.385- 11 1.57
77 0.549 0.681 0.869- 42 1.59
78 0.130 0.670 0.563- 11 1.60
79 0.420 0.788 0.676- 73 0.91
80 0.583 0.718 0.529- 74 1.44
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)
0.848585090 0.307319210 0.063365710
0.849134310 0.385153300 0.443978920
0.098558980 0.307129400 0.192422520
0.098621220 0.383318570 0.318187980
0.855778650 0.540895860 0.436003400
0.103215200 0.537436570 0.307782160
0.848489250 0.458600820 0.066094150
0.845131640 0.229492180 0.441988580
0.099488150 0.458482390 0.191583680
0.094952820 0.228728080 0.314088560
0.324837070 0.656026840 0.519866420
0.849017040 0.307793120 0.565098350
0.849219210 0.383877980 0.938592030
0.098817020 0.308376660 0.693560700
0.099645330 0.386573120 0.813433900
0.849322010 0.537467140 0.947962320
0.100286240 0.541869380 0.824212610
0.850399300 0.464009590 0.562534840
0.845134470 0.228703480 0.942477630
0.099086260 0.465597350 0.692070500
0.095217190 0.229626810 0.815089020
0.348709110 0.307310610 0.063418990
0.349224700 0.385027270 0.443347590
0.598675670 0.307395190 0.192504010
0.599690800 0.383387080 0.318630390
0.354473780 0.539212890 0.432422710
0.606486280 0.538800360 0.309751530
0.351272670 0.458558380 0.067589170
0.345019870 0.229278980 0.441805810
0.600755080 0.459209980 0.194338170
0.595124820 0.228982000 0.314117300
0.348490830 0.307604490 0.564945560
0.349869290 0.384034020 0.939190070
0.598736440 0.308067500 0.692968350
0.599433670 0.386078750 0.812866640
0.347621260 0.536660650 0.950455740
0.596214110 0.539793600 0.824091070
0.349768470 0.463744560 0.563757970
0.345137400 0.228696870 0.942629700
0.600570150 0.464577380 0.691363340
0.595066120 0.229430220 0.815009570
0.607874870 0.659369220 0.738792630
0.355689700 0.593895060 0.518847570
0.111839640 0.589984840 0.211586200
0.334107040 0.177867290 0.540961280
0.083802370 0.176953400 0.215957710
0.363506500 0.589072140 0.046341080
0.136695300 0.601178270 0.760639450
0.333931040 0.177040520 0.041074890
0.084138720 0.178780050 0.714397630
0.853624490 0.593954260 0.529228100
0.613756340 0.590620550 0.212063220
0.833929820 0.178152360 0.541322980
0.584139680 0.177224640 0.215922690
0.861860330 0.589825910 0.044204100
0.591304100 0.596542230 0.742588290
0.834048040 0.177079600 0.040991460
0.583979270 0.178469940 0.714625270
0.012292700 0.593372320 0.150781140
0.933199430 0.174977460 0.601493250
0.182855540 0.173561700 0.155827230
0.262830320 0.593458690 0.105600250
0.041694850 0.622228250 0.726144770
0.933038370 0.173678020 0.101189330
0.183608160 0.175334180 0.654472620
0.943767050 0.620967360 0.521702130
0.513494440 0.593704400 0.151499030
0.433252880 0.174615030 0.601179590
0.683102930 0.173789860 0.155725480
0.762486250 0.593798380 0.104847330
0.432976510 0.173696590 0.101228010
0.683378220 0.175175050 0.654573490
0.431738670 0.753141690 0.656178330
0.481945510 0.687575810 0.614342960
0.803964130 0.677684140 0.719807580
0.342364090 0.677845340 0.384665170
0.548819890 0.681499990 0.869175900
0.130055160 0.669573520 0.563035860
0.420347360 0.787993240 0.676480870
0.583325890 0.718424400 0.529158740
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)
0.84858509 0.30731921 0.06336571
0.84913431 0.38515330 0.44397892
0.09855898 0.30712940 0.19242252
0.09862122 0.38331857 0.31818798
0.85577865 0.54089586 0.43600340
0.10321520 0.53743657 0.30778216
0.84848925 0.45860082 0.06609415
0.84513164 0.22949218 0.44198858
0.09948815 0.45848239 0.19158368
0.09495282 0.22872808 0.31408856
0.32483707 0.65602684 0.51986642
0.84901704 0.30779312 0.56509835
0.84921921 0.38387798 0.93859203
0.09881702 0.30837666 0.69356070
0.09964533 0.38657312 0.81343390
0.84932201 0.53746714 0.94796232
0.10028624 0.54186938 0.82421261
0.85039930 0.46400959 0.56253484
0.84513447 0.22870348 0.94247763
0.09908626 0.46559735 0.69207050
0.09521719 0.22962681 0.81508902
0.34870911 0.30731061 0.06341899
0.34922470 0.38502727 0.44334759
0.59867567 0.30739519 0.19250401
0.59969080 0.38338708 0.31863039
0.35447378 0.53921289 0.43242271
0.60648628 0.53880036 0.30975153
0.35127267 0.45855838 0.06758917
0.34501987 0.22927898 0.44180581
0.60075508 0.45920998 0.19433817
0.59512482 0.22898200 0.31411730
0.34849083 0.30760449 0.56494556
0.34986929 0.38403402 0.93919007
0.59873644 0.30806750 0.69296835
0.59943367 0.38607875 0.81286664
0.34762126 0.53666065 0.95045574
0.59621411 0.53979360 0.82409107
0.34976847 0.46374456 0.56375797
0.34513740 0.22869687 0.94262970
0.60057015 0.46457738 0.69136334
0.59506612 0.22943022 0.81500957
0.60787487 0.65936922 0.73879263
0.35568970 0.59389506 0.51884757
0.11183964 0.58998484 0.21158620
0.33410704 0.17786729 0.54096128
0.08380237 0.17695340 0.21595771
0.36350650 0.58907214 0.04634108
0.13669530 0.60117827 0.76063945
0.33393104 0.17704052 0.04107489
0.08413872 0.17878005 0.71439763
0.85362449 0.59395426 0.52922810
0.61375634 0.59062055 0.21206322
0.83392982 0.17815236 0.54132298
0.58413968 0.17722464 0.21592269
0.86186033 0.58982591 0.04420410
0.59130410 0.59654223 0.74258829
0.83404804 0.17707960 0.04099146
0.58397927 0.17846994 0.71462527
0.01229270 0.59337232 0.15078114
0.93319943 0.17497746 0.60149325
0.18285554 0.17356170 0.15582723
0.26283032 0.59345869 0.10560025
0.04169485 0.62222825 0.72614477
0.93303837 0.17367802 0.10118933
0.18360816 0.17533418 0.65447262
0.94376705 0.62096736 0.52170213
0.51349444 0.59370440 0.15149903
0.43325288 0.17461503 0.60117959
0.68310293 0.17378986 0.15572548
0.76248625 0.59379838 0.10484733
0.43297651 0.17369659 0.10122801
0.68337822 0.17517505 0.65457349
0.43173867 0.75314169 0.65617833
0.48194551 0.68757581 0.61434296
0.80396413 0.67768414 0.71980758
0.34236409 0.67784534 0.38466517
0.54881989 0.68149999 0.86917590
0.13005516 0.66957352 0.56303586
0.42034736 0.78799324 0.67648087
0.58332589 0.71842440 0.52915874
position of ions in cartesian coordinates (Angst):
6.50279240 7.78322778 0.68671067
6.50700113 9.75446951 4.81151499
0.75526732 7.77842061 2.08533288
0.75574427 9.70800277 3.44828587
6.55791737 13.69883673 4.72508221
0.79094840 13.61122606 3.33551529
6.50205797 11.61461609 0.71627949
6.47632827 5.81216485 4.78994516
0.76238764 11.61161671 2.07624215
0.72763295 5.79281310 3.40385939
2.48925895 16.61466696 5.63392756
6.50610248 7.79523012 6.12411774
6.50765173 9.72217050 10.17176586
0.75724471 7.81000897 7.51629763
0.76359213 9.79042815 8.81539467
6.50843949 13.61200028 10.27331413
0.76850349 13.72349229 8.93220635
6.51669488 11.75159968 6.09633632
6.47634996 5.79219008 10.21387512
0.75930792 11.79181161 7.50014795
0.72965885 5.81557452 8.83333163
2.67219278 7.78300997 0.68728808
2.67614380 9.75127765 4.80467310
4.58771153 7.78515206 2.08621601
4.59549057 9.70973787 3.45308038
2.71636802 13.65621349 4.68627734
4.64756501 13.64576568 3.35685787
2.69183760 11.61354124 0.73248141
2.64392177 5.80676530 4.78796443
4.60364625 11.63004380 2.10609328
4.56050101 5.79924393 3.40417085
2.67052008 7.79045283 6.12246192
2.68108336 9.72612240 10.17824698
4.58817721 7.80217912 7.50987818
4.59352016 9.77790764 8.80924712
2.66385648 13.59157495 10.30033597
4.56884835 13.67092067 8.93088919
2.68031076 11.74488748 6.10959170
2.64482241 5.79202267 10.21552314
4.60222912 11.76597964 7.49248427
4.56005118 5.81059564 8.83247061
4.65820592 16.69931674 8.00648782
2.72568574 15.04110507 5.62288602
0.85703835 14.94207405 2.29301466
2.56029566 4.50470256 5.86253804
0.64218594 4.48155720 2.34038985
2.78558666 14.91895883 0.50221033
1.04750975 15.22556110 8.24324749
2.55894695 4.48376362 0.44513926
0.64476343 4.52781930 7.74211286
6.54140983 15.04260438 5.73538252
4.70327621 14.95817417 2.29818425
6.39048760 4.51192230 5.86645788
4.47632078 4.48842668 2.34001033
6.60452189 14.93804896 0.47905132
4.53122245 15.10814783 8.04762237
6.39139354 4.48475337 0.44423511
4.47509154 4.51996539 7.74457985
0.09420019 15.02786605 1.63405442
7.15120055 4.43151415 6.51853874
1.40124029 4.39565833 1.68874021
2.01409503 15.03005347 1.14441737
0.31951181 15.75867711 7.86941967
7.14996633 4.39860427 1.09661508
1.40700769 4.44054851 7.09268995
7.23218128 15.72674355 5.65382163
3.93495924 15.03627638 1.64183438
3.32006014 4.42233517 6.51513952
5.23468606 4.40143675 1.68763752
5.84300838 15.03865653 1.13625778
3.31794229 4.39907458 1.09703426
5.23679564 4.43651835 7.09378310
3.30845660 19.07421707 7.11117517
3.69319664 17.41368248 6.65779439
6.16085752 17.16316407 7.80074189
2.62357026 17.16724665 4.16871646
4.20566170 17.25980505 9.41948521
0.99662570 16.95775288 6.10176600
3.22116385 19.95687439 7.33119907
4.47008463 18.19496004 5.73463085
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4213 (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) : 0.2104051E+04 (-0.1160668E+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 = 23179.70777948
-Hartree energ DENC = -37351.21197078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57376204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01328345
eigenvalues EBANDS = -535.09302202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.05061817 eV
energy without entropy = 2104.06390162 energy(sigma->0) = 2104.05504598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2243846E+04 (-0.2153790E+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 = 23179.70777948
-Hartree energ DENC = -37351.21197078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57376204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350215
eigenvalues EBANDS = -2778.95587466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.79544888 eV
energy without entropy = -139.79895103 energy(sigma->0) = -139.79661626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3226204E+03 (-0.3194424E+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 = 23179.70777948
-Hartree energ DENC = -37351.21197078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57376204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325220
eigenvalues EBANDS = -3101.57598602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.41581019 eV
energy without entropy = -462.41906239 energy(sigma->0) = -462.41689426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1237645E+02 (-0.1231677E+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 = 23179.70777948
-Hartree energ DENC = -37351.21197078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57376204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350784
eigenvalues EBANDS = -3113.95268878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.79225731 eV
energy without entropy = -474.79576514 energy(sigma->0) = -474.79342659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4653945E+00 (-0.4649165E+00)
number of electron 325.9999970 magnetization
augmentation part 11.8608825 magnetization
Broyden mixing:
rms(total) = 0.42247E+01 rms(broyden)= 0.42207E+01
rms(prec ) = 0.43788E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37351.21197078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57376204
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351815
eigenvalues EBANDS = -3114.41809354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25765176 eV
energy without entropy = -475.26116991 energy(sigma->0) = -475.25882447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2940243E+02 (-0.1257390E+02)
number of electron 325.9999982 magnetization
augmentation part 9.5304216 magnetization
Broyden mixing:
rms(total) = 0.24871E+01 rms(broyden)= 0.24862E+01
rms(prec ) = 0.25137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37746.32097286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47593941
PAW double counting = 19918.58660578 -19249.18514590
entropy T*S EENTRO = 0.00388147
eigenvalues EBANDS = -2709.00518221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85522062 eV
energy without entropy = -445.85910208 energy(sigma->0) = -445.85651444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1526997E+00 (-0.1592544E+01)
number of electron 325.9999985 magnetization
augmentation part 8.9629695 magnetization
Broyden mixing:
rms(total) = 0.10488E+01 rms(broyden)= 0.10486E+01
rms(prec ) = 0.10737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
1.1960 1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37816.39839083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.39747991
PAW double counting = 28325.51374465 -27656.21710500
entropy T*S EENTRO = 0.00330256
eigenvalues EBANDS = -2644.89660527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00792029 eV
energy without entropy = -446.01122285 energy(sigma->0) = -446.00902115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5000487E+00 (-0.1825925E+00)
number of electron 325.9999983 magnetization
augmentation part 9.1876308 magnetization
Broyden mixing:
rms(total) = 0.45072E+00 rms(broyden)= 0.45068E+00
rms(prec ) = 0.46411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
1.0406 1.0406 2.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37831.80652041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29763094
PAW double counting = 31639.62164184 -30970.08124203
entropy T*S EENTRO = 0.00317126
eigenvalues EBANDS = -2631.13220688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50787158 eV
energy without entropy = -445.51104284 energy(sigma->0) = -445.50892867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5057020E-01 (-0.5224946E-01)
number of electron 325.9999983 magnetization
augmentation part 9.2432633 magnetization
Broyden mixing:
rms(total) = 0.84551E-01 rms(broyden)= 0.84523E-01
rms(prec ) = 0.89709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.5022 1.0955 1.0955 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37880.73386313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48974015
PAW double counting = 34714.24427576 -34044.93737808
entropy T*S EENTRO = 0.00319287
eigenvalues EBANDS = -2586.11292265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45730138 eV
energy without entropy = -445.46049425 energy(sigma->0) = -445.45836567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8556132E-02 (-0.1286064E-01)
number of electron 325.9999984 magnetization
augmentation part 9.2026074 magnetization
Broyden mixing:
rms(total) = 0.50202E-01 rms(broyden)= 0.50161E-01
rms(prec ) = 0.53689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
2.3905 1.6940 1.0073 1.0846 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37892.01710097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22523447
PAW double counting = 35083.38360814 -34414.02426587
entropy T*S EENTRO = 0.00318504
eigenvalues EBANDS = -2575.62617201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46585752 eV
energy without entropy = -445.46904255 energy(sigma->0) = -445.46691919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3834372E-02 (-0.2133152E-02)
number of electron 325.9999984 magnetization
augmentation part 9.2165296 magnetization
Broyden mixing:
rms(total) = 0.18825E-01 rms(broyden)= 0.18810E-01
rms(prec ) = 0.22258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.5540 1.9204 1.0588 1.0588 1.0514 1.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37891.39315758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08960480
PAW double counting = 34933.45760412 -34263.98599934
entropy T*S EENTRO = 0.00317240
eigenvalues EBANDS = -2576.23056999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46969189 eV
energy without entropy = -445.47286429 energy(sigma->0) = -445.47074936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2437279E-02 (-0.5873403E-03)
number of electron 325.9999984 magnetization
augmentation part 9.2186040 magnetization
Broyden mixing:
rms(total) = 0.11104E-01 rms(broyden)= 0.11100E-01
rms(prec ) = 0.14049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
2.8055 2.4729 0.9561 1.1224 1.1224 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37894.82974215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27621976
PAW double counting = 34946.16429136 -34276.69340041
entropy T*S EENTRO = 0.00317162
eigenvalues EBANDS = -2572.98232304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47212917 eV
energy without entropy = -445.47530078 energy(sigma->0) = -445.47318637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2558101E-02 (-0.3392924E-03)
number of electron 325.9999984 magnetization
augmentation part 9.2127297 magnetization
Broyden mixing:
rms(total) = 0.69080E-02 rms(broyden)= 0.69014E-02
rms(prec ) = 0.88711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
2.6833 2.2749 1.0623 1.0623 1.1186 1.1186 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37897.28264330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37242959
PAW double counting = 34924.45720142 -34254.97616970
entropy T*S EENTRO = 0.00316752
eigenvalues EBANDS = -2570.63832649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47468727 eV
energy without entropy = -445.47785479 energy(sigma->0) = -445.47574311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7537252E-03 (-0.6534165E-04)
number of electron 325.9999984 magnetization
augmentation part 9.2158417 magnetization
Broyden mixing:
rms(total) = 0.48051E-02 rms(broyden)= 0.48030E-02
rms(prec ) = 0.69545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.8027 2.2836 1.4471 1.1079 1.1079 0.9975 0.9975 0.9870 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37897.18696146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36276304
PAW double counting = 34919.61818943 -34250.13992725
entropy T*S EENTRO = 0.00316788
eigenvalues EBANDS = -2570.72232632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47544099 eV
energy without entropy = -445.47860887 energy(sigma->0) = -445.47649695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1681544E-02 (-0.3837464E-04)
number of electron 325.9999984 magnetization
augmentation part 9.2153559 magnetization
Broyden mixing:
rms(total) = 0.29610E-02 rms(broyden)= 0.29592E-02
rms(prec ) = 0.47159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
3.2817 2.3278 2.3278 1.0166 1.0166 1.0763 1.0763 1.1239 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.00773123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39259371
PAW double counting = 34912.21940254 -34242.74995248
entropy T*S EENTRO = 0.00316761
eigenvalues EBANDS = -2569.92425638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47712254 eV
energy without entropy = -445.48029015 energy(sigma->0) = -445.47817841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2399173E-02 (-0.3733382E-04)
number of electron 325.9999984 magnetization
augmentation part 9.2161819 magnetization
Broyden mixing:
rms(total) = 0.28730E-02 rms(broyden)= 0.28715E-02
rms(prec ) = 0.35314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
3.8612 2.5774 2.3003 0.9846 0.9846 1.0413 1.0413 1.0874 1.0874 0.9429
0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.59861018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40081085
PAW double counting = 34902.13553725 -34232.66849273
entropy T*S EENTRO = 0.00316678
eigenvalues EBANDS = -2569.34158736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47952171 eV
energy without entropy = -445.48268849 energy(sigma->0) = -445.48057730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1039277E-02 (-0.2526690E-04)
number of electron 325.9999984 magnetization
augmentation part 9.2175821 magnetization
Broyden mixing:
rms(total) = 0.20875E-02 rms(broyden)= 0.20860E-02
rms(prec ) = 0.24538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
4.0793 2.5801 2.3253 1.1025 1.1025 1.0929 1.0929 1.0734 0.9802 0.9802
0.8419 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.67810590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39869391
PAW double counting = 34903.69654604 -34234.22696208
entropy T*S EENTRO = 0.00316671
eigenvalues EBANDS = -2569.26355335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48056099 eV
energy without entropy = -445.48372770 energy(sigma->0) = -445.48161656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4138226E-03 (-0.1143360E-04)
number of electron 325.9999984 magnetization
augmentation part 9.2173955 magnetization
Broyden mixing:
rms(total) = 0.17921E-02 rms(broyden)= 0.17905E-02
rms(prec ) = 0.20485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
4.6906 2.7260 2.3512 1.5164 1.0338 1.0338 1.2444 0.9969 0.9969 0.9180
0.9180 1.0524 1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.67881394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40008026
PAW double counting = 34910.65813746 -34241.18786431
entropy T*S EENTRO = 0.00316665
eigenvalues EBANDS = -2569.26533461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48097481 eV
energy without entropy = -445.48414146 energy(sigma->0) = -445.48203036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3744384E-03 (-0.4116310E-05)
number of electron 325.9999984 magnetization
augmentation part 9.2171600 magnetization
Broyden mixing:
rms(total) = 0.10730E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.12356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
5.8919 2.9947 2.4363 2.2630 1.0486 1.0486 1.0294 1.0294 0.9447 0.9447
1.0036 1.0036 0.9147 0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.63075053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39905974
PAW double counting = 34915.65889462 -34246.18928798
entropy T*S EENTRO = 0.00316688
eigenvalues EBANDS = -2569.31208567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48134925 eV
energy without entropy = -445.48451613 energy(sigma->0) = -445.48240487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1752395E-03 (-0.3580191E-05)
number of electron 325.9999984 magnetization
augmentation part 9.2169379 magnetization
Broyden mixing:
rms(total) = 0.69563E-03 rms(broyden)= 0.69502E-03
rms(prec ) = 0.77879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6709
6.2825 3.0713 2.4412 2.2836 1.0224 1.0224 0.9898 0.9898 1.1261 1.1261
1.0176 1.0176 0.9429 0.9429 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.53674107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39742988
PAW double counting = 34918.63937098 -34249.16972914
entropy T*S EENTRO = 0.00316704
eigenvalues EBANDS = -2569.40467587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48152449 eV
energy without entropy = -445.48469152 energy(sigma->0) = -445.48258017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4761772E-04 (-0.9515799E-06)
number of electron 325.9999984 magnetization
augmentation part 9.2168330 magnetization
Broyden mixing:
rms(total) = 0.43540E-03 rms(broyden)= 0.43515E-03
rms(prec ) = 0.50182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
6.6739 3.0609 2.3959 2.3959 1.0737 1.0737 1.2259 1.2259 1.0562 1.0562
0.9413 0.9413 0.9677 0.9014 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.47072461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39624661
PAW double counting = 34917.66462519 -34248.19458851
entropy T*S EENTRO = 0.00316703
eigenvalues EBANDS = -2569.46995150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48157210 eV
energy without entropy = -445.48473913 energy(sigma->0) = -445.48262778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3298345E-04 (-0.4414777E-06)
number of electron 325.9999984 magnetization
augmentation part 9.2168953 magnetization
Broyden mixing:
rms(total) = 0.33208E-03 rms(broyden)= 0.33197E-03
rms(prec ) = 0.38870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
7.1203 3.1081 2.4719 2.4719 1.6805 0.9951 0.9951 1.0527 1.0527 1.0822
1.0822 0.9693 0.9693 1.0899 1.0899 0.8724 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.41583509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39532216
PAW double counting = 34915.93420017 -34246.46368704
entropy T*S EENTRO = 0.00316701
eigenvalues EBANDS = -2569.52442598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48160509 eV
energy without entropy = -445.48477210 energy(sigma->0) = -445.48266076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3839771E-04 (-0.2723086E-06)
number of electron 325.9999984 magnetization
augmentation part 9.2168932 magnetization
Broyden mixing:
rms(total) = 0.27687E-03 rms(broyden)= 0.27680E-03
rms(prec ) = 0.30993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
7.3826 3.4998 2.6601 2.2831 2.2831 1.0624 1.0624 1.1700 1.1700 0.9385
0.9385 1.0330 1.0330 1.1361 0.9303 0.9303 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.35115915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39556526
PAW double counting = 34914.72137135 -34245.25127004
entropy T*S EENTRO = 0.00316700
eigenvalues EBANDS = -2569.58897159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48164349 eV
energy without entropy = -445.48481048 energy(sigma->0) = -445.48269915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1876424E-04 (-0.2709025E-06)
number of electron 325.9999984 magnetization
augmentation part 9.2168704 magnetization
Broyden mixing:
rms(total) = 0.21853E-03 rms(broyden)= 0.21839E-03
rms(prec ) = 0.23662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
7.4164 3.5650 2.7220 2.2915 2.2915 1.0660 1.0660 1.1545 1.1545 1.0369
1.0369 0.9092 0.9092 1.1019 0.9247 0.9247 0.8680 0.8680 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.30293406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39541678
PAW double counting = 34914.47659597 -34245.00688921
entropy T*S EENTRO = 0.00316698
eigenvalues EBANDS = -2569.63667241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48166225 eV
energy without entropy = -445.48482923 energy(sigma->0) = -445.48271791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6760616E-05 (-0.1582987E-06)
number of electron 325.9999984 magnetization
augmentation part 9.2168704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23179.70777948
-Hartree energ DENC = -37898.28455630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39535708
PAW double counting = 34914.55261428 -34245.08279189
entropy T*S EENTRO = 0.00316697
eigenvalues EBANDS = -2569.65511283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48166901 eV
energy without entropy = -445.48483598 energy(sigma->0) = -445.48272467
--------------------------------------------------------------------------------------------------------
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 -89.2490 2 -89.2917 3 -89.2481 4 -89.2662 5 -89.5940
6 -89.5609 7 -89.1828 8 -89.6130 9 -89.1747 10 -89.6060
11 -91.4668 12 -89.2197 13 -89.2646 14 -89.2339 15 -89.3302
16 -89.5479 17 -89.5606 18 -89.2781 19 -89.6020 20 -89.3053
21 -89.6144 22 -89.2471 23 -89.3147 24 -89.2490 25 -89.2620
26 -89.7795 27 -89.5408 28 -89.1336 29 -89.6166 30 -89.1716
31 -89.6055 32 -89.2267 33 -89.2666 34 -89.2304 35 -89.3228
36 -89.4598 37 -89.7837 38 -89.3227 39 -89.6024 40 -89.3356
41 -89.6140 42 -91.3654 43 -76.9665 44 -76.4395 45 -76.4269
46 -76.4286 47 -76.3534 48 -76.3898 49 -76.4289 50 -76.4319
51 -76.4091 52 -76.4051 53 -76.4214 54 -76.4257 55 -76.4236
56 -76.8533 57 -76.4280 58 -76.4247 59 -39.6400 60 -39.7383
61 -39.7688 62 -39.5872 63 -40.3973 64 -39.7654 65 -39.7432
66 -40.5128 67 -39.5584 68 -39.7460 69 -39.7648 70 -39.6221
71 -39.7683 72 -39.7359 73 -40.3301 74 -71.0604 75 -81.6391
76 -81.4990 77 -81.2765 78 -82.0739 79 -79.3536 80 -81.9705
E-fermi : -0.0159 XC(G=0): -5.5284 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5379 2.00000
2 -26.3204 2.00000
3 -25.9736 2.00000
4 -25.6451 2.00000
5 -25.3562 2.00000
6 -23.9869 2.00000
7 -21.2085 2.00000
8 -21.1636 2.00000
9 -21.1239 2.00000
10 -21.1201 2.00000
11 -20.8978 2.00000
12 -20.6965 2.00000
13 -20.6307 2.00000
14 -20.6296 2.00000
15 -20.6280 2.00000
16 -20.6262 2.00000
17 -20.6259 2.00000
18 -20.6105 2.00000
19 -20.6026 2.00000
20 -20.1892 2.00000
21 -20.1291 2.00000
22 -20.0551 2.00000
23 -16.3826 2.00000
24 -11.8217 2.00000
25 -11.2319 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.001 0.001 0.000 0.003 0.001 0.000
26.684 37.239 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.908
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29246.46671-34617.90519 28551.08059 130.96689 -32.96159 -61.10206
Hartree 33676.88672-28375.40207 32596.70204 48.87854 8.01754 -0.04246
E(xc) -1329.13326 -1330.11022 -1327.92766 0.29351 -0.09787 -0.16491
Local -67184.11234 58735.06472-65378.61079 -172.14115 11.80835 45.71738
n-local 901.77830 904.31447 903.76961 2.18186 -3.39815 -0.47105
augment -24.37489 -20.23303 -22.80259 -1.08778 1.42958 2.43693
Kinetic 4569.18783 4543.74881 4511.94046 -9.35595 16.30716 10.88989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2557164 -15.9658576 -21.2916870 -0.2640835 1.1050244 -2.7362772
in kB 0.9565510 -12.1621069 -16.2190957 -0.2011675 0.8417603 -2.0843788
external PRESSURE = -9.1415505 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50279 7.78323 0.68671 0.003399 0.009661 0.011040
6.50700 9.75447 4.81151 0.015624 -0.000288 0.018040
0.75527 7.77842 2.08533 0.001500 0.022282 -0.002083
0.75574 9.70800 3.44829 0.009197 0.013634 -0.015641
6.55792 13.69884 4.72508 0.011500 0.054313 0.082875
0.79095 13.61123 3.33552 -0.004990 0.001004 -0.034803
6.50206 11.61462 0.71628 0.040969 0.054150 -0.068095
6.47633 5.81216 4.78995 -0.001834 -0.000963 -0.000685
0.76239 11.61162 2.07624 0.001226 0.007807 0.031735
0.72763 5.79281 3.40386 0.000708 0.000182 -0.001312
2.48926 16.61467 5.63393 0.543696 0.081688 0.284738
6.50610 7.79523 6.12412 0.000215 0.014524 0.003628
6.50765 9.72217 10.17177 -0.001581 -0.004623 0.002903
0.75724 7.81001 7.51630 0.007521 0.031760 -0.011210
0.76359 9.79043 8.81539 0.005786 0.060235 -0.034122
6.50844 13.61200 10.27331 -0.024948 0.062802 -0.026755
0.76850 13.72349 8.93221 0.140363 0.006244 0.024480
6.51669 11.75160 6.09634 0.009210 -0.028830 0.070057
6.47635 5.79219 10.21388 -0.005266 0.000027 0.005152
0.75931 11.79181 7.50015 0.000978 -0.028178 -0.020197
0.72966 5.81557 8.83333 -0.001024 -0.003720 0.004332
2.67219 7.78301 0.68729 0.000547 0.017374 0.012947
2.67614 9.75128 4.80467 -0.020770 0.040312 0.031590
4.58771 7.78515 2.08622 -0.000036 -0.000171 -0.010118
4.59549 9.70974 3.45308 -0.008660 0.031369 -0.024241
2.71637 13.65621 4.68628 -0.042871 -0.345987 -0.149353
4.64757 13.64577 3.35686 0.014007 -0.046017 -0.069203
2.69184 11.61354 0.73248 -0.012155 -0.028293 -0.001061
2.64392 5.80677 4.78796 0.000585 0.005689 -0.001775
4.60365 11.63004 2.10609 0.010508 0.013531 -0.009637
4.56050 5.79924 3.40417 -0.002452 -0.007100 0.005293
2.67052 7.79045 6.12246 0.006827 0.040553 -0.006834
2.68108 9.72612 10.17825 -0.003208 -0.006785 -0.000670
4.58818 7.80218 7.50988 -0.000902 0.020913 -0.004392
4.59352 9.77791 8.80925 -0.007516 0.005721 0.000498
2.66386 13.59157 10.30034 0.119046 -0.003307 0.066203
4.56885 13.67092 8.93089 0.010106 0.030701 0.002986
2.68031 11.74489 6.10959 -0.018339 -0.027332 0.038665
2.64482 5.79202 10.21552 0.001573 -0.002019 0.000735
4.60223 11.76598 7.49248 -0.026344 -0.017376 -0.052624
4.56005 5.81060 8.83247 -0.001348 0.002379 -0.002654
4.65821 16.69932 8.00649 -0.250713 0.190553 -0.406193
2.72569 15.04111 5.62289 -0.161844 -0.364660 0.211187
0.85704 14.94207 2.29301 -0.024546 0.008481 0.043701
2.56030 4.50470 5.86254 -0.000071 0.007668 -0.016648
0.64219 4.48156 2.34039 0.000714 0.001371 0.018930
2.78559 14.91896 0.50221 -0.042204 -0.010240 -0.018672
1.04751 15.22556 8.24325 -0.144350 -0.078155 -0.081988
2.55895 4.48376 0.44514 0.001260 0.002804 -0.016897
0.64476 4.52782 7.74211 0.001746 -0.001222 0.020006
6.54141 15.04260 5.73538 -0.056216 -0.117622 -0.049012
4.70328 14.95817 2.29818 -0.007034 0.027872 0.015385
6.39049 4.51192 5.86646 0.000042 0.001147 -0.018112
4.47632 4.48843 2.34001 -0.000257 0.001662 0.018171
6.60452 14.93805 0.47905 -0.034256 0.050248 0.001232
4.53122 15.10815 8.04762 -0.088124 -0.395082 -0.064879
6.39139 4.48475 0.44424 0.000186 0.000534 -0.018456
4.47509 4.51997 7.74458 0.001343 0.001399 0.019216
0.09420 15.02787 1.63405 0.007354 -0.027386 0.021908
7.15120 4.43151 6.51854 0.006861 0.010225 0.006931
1.40124 4.39566 1.68874 0.005782 0.010304 -0.006910
2.01410 15.03005 1.14442 0.025091 0.007137 0.007072
0.31951 15.75868 7.86942 -0.031140 -0.131304 0.138845
7.14997 4.39860 1.09662 0.005698 0.010282 0.005925
1.40701 4.44055 7.09269 0.007132 0.008806 -0.007834
7.23218 15.72674 5.65382 -0.060143 -0.007948 -0.113468
3.93496 15.03628 1.64183 0.001824 -0.033657 0.029623
3.32006 4.42234 6.51514 0.007950 0.014384 0.006047
5.23469 4.40144 1.68764 0.005927 0.012575 -0.005417
5.84301 15.03866 1.13626 -0.006616 -0.011262 0.006694
3.31794 4.39907 1.09703 0.005812 0.010563 0.007682
5.23680 4.43652 7.09378 0.006609 0.009338 -0.006463
3.30846 19.07422 7.11118 0.006126 -1.998362 -0.316082
3.69320 17.41368 6.65779 -0.400444 -0.779657 0.581610
6.16086 17.16316 7.80074 0.281034 0.145321 -0.135066
2.62357 17.16725 4.16872 -0.017869 0.410060 -0.468833
4.20566 17.25981 9.41949 -0.220396 0.297175 -0.092683
0.99663 16.95775 6.10177 -0.084972 0.140841 0.046606
3.22116 19.95687 7.33120 -0.319958 2.442441 0.665021
4.47008 18.19496 5.73463 0.801813 0.055501 -0.178612
-----------------------------------------------------------------------------------
total drift: 0.026453 -0.042338 0.008600
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4816690108 eV
energy without entropy= -445.4848359791 energy(sigma->0) = -445.48272467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.921 0.153 1.779
6 0.707 0.929 0.149 1.785
7 0.724 0.940 0.060 1.724
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.147 1.770
11 0.632 0.968 0.501 2.102
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.925 0.149 1.783
17 0.705 0.921 0.155 1.781
18 0.723 0.926 0.057 1.705
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.695
21 0.706 0.915 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.720
26 0.707 0.917 0.155 1.779
27 0.708 0.928 0.151 1.787
28 0.723 0.946 0.060 1.730
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.709 0.933 0.150 1.792
37 0.706 0.906 0.148 1.760
38 0.722 0.923 0.056 1.702
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.700
41 0.706 0.915 0.147 1.769
42 0.625 0.952 0.490 2.067
43 1.238 2.982 0.006 4.226
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.933 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.936 0.010 4.191
52 1.247 2.933 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.975 0.005 4.215
57 1.247 2.931 0.009 4.187
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 0.144
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.154 0.009 0.001 0.164
74 0.981 2.065 0.020 3.066
75 1.473 3.756 0.006 5.235
76 1.475 3.756 0.006 5.237
77 1.476 3.748 0.006 5.230
78 1.473 3.756 0.005 5.235
79 1.471 3.772 0.009 5.252
80 1.493 3.642 0.011 5.146
--------------------------------------------------
tot 61.79 110.53 5.01 177.33
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 709.446
User time (sec): 707.762
System time (sec): 1.684
Elapsed time (sec): 709.587
Maximum memory used (kb): 1574260.
Average memory used (kb): N/A
Minor page faults: 163911
Major page faults: 0
Voluntary context switches: 8004