iterations/neb0_image02_iter47_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:44:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.65 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.62 74 1.68
43 0.359 0.592 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.598 0.748- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.455 0.724 0.640- 74 1.05
74 0.460 0.683 0.639- 73 1.05 42 1.68 11 1.68
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.60
77 0.561 0.681 0.877- 42 1.60
78 0.131 0.669 0.543- 11 1.62
79 0.438 0.792 0.656- 80 1.64
80 0.573 0.782 0.541- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848223310 0.306919720 0.063210680
0.848528000 0.385142480 0.444847110
0.098079170 0.306868510 0.193036040
0.098311210 0.383138050 0.317848100
0.854646680 0.540992290 0.435674720
0.103197160 0.537372650 0.308217810
0.849956880 0.458537530 0.064715090
0.844675700 0.229110430 0.442055790
0.099515650 0.458431690 0.193104770
0.094616640 0.228394420 0.314132000
0.336917360 0.656251950 0.525530620
0.848474890 0.307532990 0.564456080
0.849131460 0.383446270 0.939088300
0.098549690 0.307865660 0.693522310
0.099323430 0.385992610 0.812159050
0.850134200 0.537282850 0.948590810
0.100149600 0.541421210 0.822901510
0.850079640 0.464041940 0.562873790
0.844737350 0.228338910 0.942650730
0.098857340 0.464880000 0.693266080
0.094800120 0.229152760 0.814981430
0.348053040 0.306897000 0.063242860
0.348485440 0.385152100 0.444688870
0.598120780 0.306845480 0.192874780
0.598727780 0.383068210 0.317759140
0.354993250 0.538900010 0.432479600
0.606137660 0.537652120 0.307955790
0.349663070 0.458193840 0.066056160
0.344726490 0.228988550 0.441976550
0.600550760 0.458568510 0.193238240
0.594697990 0.228436880 0.314062110
0.348381760 0.307471720 0.564269490
0.349049620 0.383447440 0.939451410
0.598378400 0.307729470 0.693427190
0.598973440 0.385645290 0.812248090
0.347771920 0.536581040 0.950780940
0.596881180 0.538780040 0.825035670
0.348985420 0.463648610 0.563581420
0.344715660 0.228314630 0.942741060
0.599631940 0.463894870 0.692154640
0.594712260 0.229112360 0.814951350
0.600419370 0.657731370 0.742785620
0.358592070 0.592458100 0.519366080
0.111517910 0.589702390 0.212398130
0.333835380 0.177740250 0.541310470
0.083581900 0.176714510 0.216013870
0.361942750 0.588706960 0.046361260
0.121680330 0.597734290 0.747752680
0.333674100 0.176711530 0.041047400
0.083857470 0.178227270 0.714757280
0.848159160 0.594831210 0.522111880
0.613825060 0.589547710 0.211271210
0.833699470 0.177940400 0.541573870
0.583784610 0.176754600 0.215966900
0.861598120 0.589521950 0.044441020
0.593841110 0.593640870 0.743573420
0.833810740 0.176759510 0.041008650
0.583743880 0.178137280 0.714893950
0.011814870 0.593143200 0.151982010
0.932971190 0.174689080 0.601757950
0.182578300 0.173279520 0.155826950
0.262061950 0.593359730 0.106012450
0.023026780 0.621936220 0.737904690
0.932736210 0.173365340 0.101287490
0.183213220 0.174832350 0.654687890
0.941908440 0.621165510 0.519455990
0.512862940 0.593309320 0.151896440
0.433014340 0.174460060 0.601542920
0.682722230 0.173339740 0.155731290
0.761965520 0.593663710 0.104882460
0.432642190 0.173304650 0.101269330
0.683076690 0.174815610 0.654778520
0.454695610 0.723846800 0.640456540
0.459976170 0.682623040 0.638510150
0.801851540 0.673879670 0.721383740
0.375550760 0.680361370 0.391747220
0.560778770 0.680786060 0.877093520
0.131336880 0.669199940 0.543159570
0.438493910 0.792206020 0.655856800
0.572657380 0.781564070 0.540555570
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)
0.84822331 0.30691972 0.06321068
0.84852800 0.38514248 0.44484711
0.09807917 0.30686851 0.19303604
0.09831121 0.38313805 0.31784810
0.85464668 0.54099229 0.43567472
0.10319716 0.53737265 0.30821781
0.84995688 0.45853753 0.06471509
0.84467570 0.22911043 0.44205579
0.09951565 0.45843169 0.19310477
0.09461664 0.22839442 0.31413200
0.33691736 0.65625195 0.52553062
0.84847489 0.30753299 0.56445608
0.84913146 0.38344627 0.93908830
0.09854969 0.30786566 0.69352231
0.09932343 0.38599261 0.81215905
0.85013420 0.53728285 0.94859081
0.10014960 0.54142121 0.82290151
0.85007964 0.46404194 0.56287379
0.84473735 0.22833891 0.94265073
0.09885734 0.46488000 0.69326608
0.09480012 0.22915276 0.81498143
0.34805304 0.30689700 0.06324286
0.34848544 0.38515210 0.44468887
0.59812078 0.30684548 0.19287478
0.59872778 0.38306821 0.31775914
0.35499325 0.53890001 0.43247960
0.60613766 0.53765212 0.30795579
0.34966307 0.45819384 0.06605616
0.34472649 0.22898855 0.44197655
0.60055076 0.45856851 0.19323824
0.59469799 0.22843688 0.31406211
0.34838176 0.30747172 0.56426949
0.34904962 0.38344744 0.93945141
0.59837840 0.30772947 0.69342719
0.59897344 0.38564529 0.81224809
0.34777192 0.53658104 0.95078094
0.59688118 0.53878004 0.82503567
0.34898542 0.46364861 0.56358142
0.34471566 0.22831463 0.94274106
0.59963194 0.46389487 0.69215464
0.59471226 0.22911236 0.81495135
0.60041937 0.65773137 0.74278562
0.35859207 0.59245810 0.51936608
0.11151791 0.58970239 0.21239813
0.33383538 0.17774025 0.54131047
0.08358190 0.17671451 0.21601387
0.36194275 0.58870696 0.04636126
0.12168033 0.59773429 0.74775268
0.33367410 0.17671153 0.04104740
0.08385747 0.17822727 0.71475728
0.84815916 0.59483121 0.52211188
0.61382506 0.58954771 0.21127121
0.83369947 0.17794040 0.54157387
0.58378461 0.17675460 0.21596690
0.86159812 0.58952195 0.04444102
0.59384111 0.59364087 0.74357342
0.83381074 0.17675951 0.04100865
0.58374388 0.17813728 0.71489395
0.01181487 0.59314320 0.15198201
0.93297119 0.17468908 0.60175795
0.18257830 0.17327952 0.15582695
0.26206195 0.59335973 0.10601245
0.02302678 0.62193622 0.73790469
0.93273621 0.17336534 0.10128749
0.18321322 0.17483235 0.65468789
0.94190844 0.62116551 0.51945599
0.51286294 0.59330932 0.15189644
0.43301434 0.17446006 0.60154292
0.68272223 0.17333974 0.15573129
0.76196552 0.59366371 0.10488246
0.43264219 0.17330465 0.10126933
0.68307669 0.17481561 0.65477852
0.45469561 0.72384680 0.64045654
0.45997617 0.68262304 0.63851015
0.80185154 0.67387967 0.72138374
0.37555076 0.68036137 0.39174722
0.56077877 0.68078606 0.87709352
0.13133688 0.66919994 0.54315957
0.43849391 0.79220602 0.65585680
0.57265738 0.78156407 0.54055557
position of ions in cartesian coordinates (Angst):
6.50002005 7.77311021 0.68503057
6.50235492 9.75419548 4.82092379
0.75159049 7.77181326 2.09198175
0.75336863 9.70343088 3.44460250
6.54924297 13.70127893 4.72152022
0.79081016 13.60960721 3.34023654
6.51330457 11.61301319 0.70133426
6.47283436 5.80249657 4.79067353
0.76259838 11.61033267 2.09272660
0.72505677 5.78436276 3.40433016
2.58183142 16.62036814 5.69531197
6.50194793 7.78864201 6.11715730
6.50697929 9.71123692 10.17714407
0.75519613 7.79706728 7.51588159
0.76112538 9.77572604 8.80157879
6.51466339 13.60733292 10.28012524
0.76745640 13.71214185 8.91799762
6.51424529 11.75241898 6.10000961
6.47330679 5.78295690 10.21575105
0.75755368 11.77364386 7.51310476
0.72646280 5.80356863 8.83216565
2.66716525 7.77253480 0.68537932
2.67047878 9.75443912 4.81920890
4.58345935 7.77123000 2.09023414
4.58811085 9.70166210 3.44363842
2.72034877 13.64828943 4.68689387
4.64489350 13.61668512 3.33739696
2.67950307 11.60430883 0.71586778
2.64167357 5.79940982 4.78981479
4.60208053 11.61379780 2.09417305
4.55723017 5.78543811 3.40357274
2.66968427 7.78709028 6.11513517
2.67480214 9.71126655 10.18107919
4.58543352 7.79361810 7.51485075
4.58999337 9.76692974 8.80254374
2.66501100 13.58955874 10.30386025
4.57396017 13.64525105 8.94112607
2.67431017 11.74245743 6.10767838
2.64159057 5.78234198 10.21672998
4.59503952 11.74869426 7.50105979
4.55733952 5.80254545 8.83183967
4.60107367 16.65783622 8.04976089
2.74792689 15.00471233 5.62850524
0.85457290 14.93492067 2.30181376
2.55821390 4.50148512 5.86632230
0.64049646 4.47550702 2.34099847
2.77360349 14.90971021 0.50242903
0.93244854 15.13833818 8.10359021
2.55697800 4.47543155 0.44484135
0.64260818 4.51381949 7.74601048
6.49952846 15.06481419 5.65826219
4.70380282 14.93100321 2.28960103
6.38872241 4.50655416 5.86917684
4.47359984 4.47652235 2.34048945
6.60251255 14.93035081 0.48161889
4.55066381 15.03466740 8.05829848
6.38957508 4.47664670 0.44442140
4.47328773 4.51154038 7.74749161
0.09053853 15.02206331 1.64706856
7.14945153 4.42421058 6.52140736
1.39911577 4.38851178 1.68873717
2.00820693 15.02754719 1.14888448
0.17645652 15.75128109 7.99686498
7.14765085 4.39068527 1.09767886
1.40398123 4.42783906 7.09502288
7.21793857 15.73176194 5.62947962
3.93012000 15.02627050 1.64614121
3.31823219 4.41841037 6.51907703
5.23176872 4.39003692 1.68770048
5.83901798 15.03524585 1.13663849
3.31538037 4.38914823 1.09748206
5.23448498 4.42741510 7.09600506
3.48437793 18.33228883 6.94079404
3.52484339 17.28824764 6.91970051
6.14466854 17.06681130 7.81782315
2.87788303 17.23096813 4.24546648
4.29730379 17.24172391 9.50529052
1.00644765 16.94829152 5.88636148
3.36022268 20.06356810 7.10769066
4.38833077 19.79404795 5.85814126
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2344
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) : 0.2097355E+04 (-0.1159984E+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 = 22059.73978211
-Hartree energ DENC = -36242.10189152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81147343
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02704788
eigenvalues EBANDS = -530.20865364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.35511115 eV
energy without entropy = 2097.32806327 energy(sigma->0) = 2097.34609519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238245E+04 (-0.2151598E+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 = 22059.73978211
-Hartree energ DENC = -36242.10189152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81147343
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00398673
eigenvalues EBANDS = -2768.43027707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.88957342 eV
energy without entropy = -140.89356015 energy(sigma->0) = -140.89090233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3210243E+03 (-0.3173547E+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 = 22059.73978211
-Hartree energ DENC = -36242.10189152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81147343
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00226140
eigenvalues EBANDS = -3089.45281619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.91383788 eV
energy without entropy = -461.91609928 energy(sigma->0) = -461.91459168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1364560E+02 (-0.1342510E+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 = 22059.73978211
-Hartree energ DENC = -36242.10189152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81147343
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02635654
eigenvalues EBANDS = -3103.06980116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55944079 eV
energy without entropy = -475.53308424 energy(sigma->0) = -475.55065527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5144963E+00 (-0.5141122E+00)
number of electron 325.9999688 magnetization
augmentation part 12.3524866 magnetization
Broyden mixing:
rms(total) = 0.43430E+01 rms(broyden)= 0.43400E+01
rms(prec ) = 0.45486E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36242.10189152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81147343
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02796719
eigenvalues EBANDS = -3103.58268683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.07393711 eV
energy without entropy = -476.04596992 energy(sigma->0) = -476.06461471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1917876E+02 (-0.1959899E+02)
number of electron 325.9999711 magnetization
augmentation part 7.8828807 magnetization
Broyden mixing:
rms(total) = 0.41033E+01 rms(broyden)= 0.41014E+01
rms(prec ) = 0.45022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36628.85210203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13722408
PAW double counting = 19969.19031985 -19300.81757689
entropy T*S EENTRO = 0.01935879
eigenvalues EBANDS = -2718.19406090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.89518078 eV
energy without entropy = -456.91453958 energy(sigma->0) = -456.90163371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4710018E+01 (-0.4225134E+01)
number of electron 325.9999726 magnetization
augmentation part 9.6088170 magnetization
Broyden mixing:
rms(total) = 0.21963E+01 rms(broyden)= 0.21937E+01
rms(prec ) = 0.23377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
1.1633 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36667.55464291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54846194
PAW double counting = 23609.38798582 -22938.97068982
entropy T*S EENTRO = -0.02201124
eigenvalues EBANDS = -2675.19592295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.18516285 eV
energy without entropy = -452.16315161 energy(sigma->0) = -452.17782577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6861390E+01 (-0.9845226E+00)
number of electron 325.9999729 magnetization
augmentation part 9.3447572 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
0.3791 0.9521 1.6543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36712.74239330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40921601
PAW double counting = 29135.24712971 -28465.77227248
entropy T*S EENTRO = -0.07237234
eigenvalues EBANDS = -2627.01473662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32377271 eV
energy without entropy = -445.25140037 energy(sigma->0) = -445.29964859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2836131E-01 (-0.8512122E+00)
number of electron 325.9999743 magnetization
augmentation part 8.9574080 magnetization
Broyden mixing:
rms(total) = 0.89077E+00 rms(broyden)= 0.88470E+00
rms(prec ) = 0.92262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
1.6559 0.3988 0.9531 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36741.25577545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84466216
PAW double counting = 33522.32139224 -32853.39450464
entropy T*S EENTRO = 0.00323621
eigenvalues EBANDS = -2602.43607823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29541140 eV
energy without entropy = -445.29864761 energy(sigma->0) = -445.29649014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7365745E+00 (-0.8293331E-01)
number of electron 325.9999737 magnetization
augmentation part 8.9629026 magnetization
Broyden mixing:
rms(total) = 0.63641E+00 rms(broyden)= 0.63576E+00
rms(prec ) = 0.66977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.9957 1.9957 0.9938 0.3883 0.5800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36749.61840383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44436073
PAW double counting = 34046.17870825 -33377.01581201
entropy T*S EENTRO = 0.01587715
eigenvalues EBANDS = -2594.18522351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55883690 eV
energy without entropy = -444.57471405 energy(sigma->0) = -444.56412929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2220753E+01 (-0.2641837E+01)
number of electron 325.9999724 magnetization
augmentation part 9.7534713 magnetization
Broyden mixing:
rms(total) = 0.14053E+01 rms(broyden)= 0.13953E+01
rms(prec ) = 0.15365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.2070 1.0957 1.0957 0.3737 0.5528 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36769.93108697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08747978
PAW double counting = 34436.72379052 -33766.91585112
entropy T*S EENTRO = -0.00698354
eigenvalues EBANDS = -2577.35859494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.77958994 eV
energy without entropy = -446.77260641 energy(sigma->0) = -446.77726210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2589296E+01 (-0.9568820E-01)
number of electron 325.9999734 magnetization
augmentation part 9.2564929 magnetization
Broyden mixing:
rms(total) = 0.21517E+00 rms(broyden)= 0.19869E+00
rms(prec ) = 0.22241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
2.3684 1.0989 1.0989 0.8059 0.3767 0.5544 0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36767.56728691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07267294
PAW double counting = 35088.72517114 -34419.26874547
entropy T*S EENTRO = -0.03882212
eigenvalues EBANDS = -2577.73493995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19029403 eV
energy without entropy = -444.15147192 energy(sigma->0) = -444.17735333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1401866E+00 (-0.2973697E-01)
number of electron 325.9999736 magnetization
augmentation part 9.1138103 magnetization
Broyden mixing:
rms(total) = 0.11563E+00 rms(broyden)= 0.10806E+00
rms(prec ) = 0.11494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.1630 2.1630 0.8595 0.8595 0.8013 0.3781 0.5418 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36771.02451686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35348194
PAW double counting = 35277.19964783 -34607.79424429
entropy T*S EENTRO = -0.02615758
eigenvalues EBANDS = -2574.66034803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33048066 eV
energy without entropy = -444.30432309 energy(sigma->0) = -444.32176147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3698737E-01 (-0.8245887E-02)
number of electron 325.9999734 magnetization
augmentation part 9.2044163 magnetization
Broyden mixing:
rms(total) = 0.14405E+00 rms(broyden)= 0.14340E+00
rms(prec ) = 0.15949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.5246 2.5246 1.0758 1.0758 0.7025 0.7025 0.3789 0.5352 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36771.77174474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28913599
PAW double counting = 35072.58709765 -34403.05037130
entropy T*S EENTRO = -0.03517696
eigenvalues EBANDS = -2574.00806498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36746803 eV
energy without entropy = -444.33229107 energy(sigma->0) = -444.35574237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9580146E-02 (-0.1688587E-02)
number of electron 325.9999736 magnetization
augmentation part 9.1178901 magnetization
Broyden mixing:
rms(total) = 0.74110E-01 rms(broyden)= 0.71655E-01
rms(prec ) = 0.78847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.5544 2.5544 1.2278 0.9105 0.9105 0.9140 0.3801 0.5000 0.5000 0.5491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36771.19041977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32646133
PAW double counting = 34968.14612874 -34298.58485471
entropy T*S EENTRO = -0.02361923
eigenvalues EBANDS = -2574.65324056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35788788 eV
energy without entropy = -444.33426866 energy(sigma->0) = -444.35001481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4063607E-02 (-0.5702615E-03)
number of electron 325.9999736 magnetization
augmentation part 9.1236340 magnetization
Broyden mixing:
rms(total) = 0.52061E-01 rms(broyden)= 0.52028E-01
rms(prec ) = 0.57115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
2.5880 2.5880 1.6985 1.0077 1.0077 0.9367 0.3799 0.5118 0.5118 0.6671
0.5600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36772.23869308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39233096
PAW double counting = 34966.29339953 -34296.72689252
entropy T*S EENTRO = -0.02268314
eigenvalues EBANDS = -2573.68106955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36195149 eV
energy without entropy = -444.33926835 energy(sigma->0) = -444.35439044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1642872E-03 (-0.2308528E-03)
number of electron 325.9999736 magnetization
augmentation part 9.1405988 magnetization
Broyden mixing:
rms(total) = 0.16227E-01 rms(broyden)= 0.15927E-01
rms(prec ) = 0.17692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
3.0044 2.6271 1.5771 1.0596 1.0596 0.8639 0.8639 0.8203 0.5101 0.5101
0.3800 0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36772.96145644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40384700
PAW double counting = 34946.23352490 -34276.66291609
entropy T*S EENTRO = -0.01963206
eigenvalues EBANDS = -2572.97713942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36211578 eV
energy without entropy = -444.34248372 energy(sigma->0) = -444.35557176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2460245E-02 (-0.7700814E-04)
number of electron 325.9999736 magnetization
augmentation part 9.1407789 magnetization
Broyden mixing:
rms(total) = 0.17387E-01 rms(broyden)= 0.17385E-01
rms(prec ) = 0.19223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.9096 2.4811 1.8377 1.2741 1.2741 0.9670 0.9670 0.8528 0.8436 0.3799
0.5072 0.5072 0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36773.30709579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41039028
PAW double counting = 34925.20506179 -34255.62840117
entropy T*S EENTRO = -0.01972692
eigenvalues EBANDS = -2572.64646054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36457602 eV
energy without entropy = -444.34484910 energy(sigma->0) = -444.35800038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1472484E-02 (-0.4573521E-04)
number of electron 325.9999736 magnetization
augmentation part 9.1448310 magnetization
Broyden mixing:
rms(total) = 0.64302E-02 rms(broyden)= 0.63436E-02
rms(prec ) = 0.73407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
3.3175 2.3286 2.3286 1.0912 1.0912 1.0165 1.0165 1.0009 0.7666 0.7666
0.3799 0.5081 0.5081 0.5555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36773.89150804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42407269
PAW double counting = 34936.98857446 -34267.41928841
entropy T*S EENTRO = -0.01891552
eigenvalues EBANDS = -2572.07064001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36604851 eV
energy without entropy = -444.34713299 energy(sigma->0) = -444.35974333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2036894E-02 (-0.3116470E-04)
number of electron 325.9999736 magnetization
augmentation part 9.1501533 magnetization
Broyden mixing:
rms(total) = 0.68348E-02 rms(broyden)= 0.67177E-02
rms(prec ) = 0.75873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
3.3261 2.5102 2.5102 1.2779 1.2779 1.0668 1.0668 0.9490 0.9490 0.8755
0.8755 0.3799 0.5078 0.5078 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36774.34888807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42683656
PAW double counting = 34933.39641730 -34263.82577847
entropy T*S EENTRO = -0.01846881
eigenvalues EBANDS = -2571.61986023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36808540 eV
energy without entropy = -444.34961659 energy(sigma->0) = -444.36192913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1123952E-02 (-0.2729247E-04)
number of electron 325.9999736 magnetization
augmentation part 9.1523130 magnetization
Broyden mixing:
rms(total) = 0.10256E-01 rms(broyden)= 0.10240E-01
rms(prec ) = 0.11372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
3.9003 2.5437 2.5437 1.3765 1.3765 1.0517 1.0517 0.9158 0.9158 0.9865
0.3799 0.5078 0.5078 0.7730 0.7730 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36774.63388961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42346616
PAW double counting = 34936.82139721 -34267.25098316
entropy T*S EENTRO = -0.01839206
eigenvalues EBANDS = -2571.33246421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36920935 eV
energy without entropy = -444.35081729 energy(sigma->0) = -444.36307867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3473740E-03 (-0.7780924E-05)
number of electron 325.9999736 magnetization
augmentation part 9.1490301 magnetization
Broyden mixing:
rms(total) = 0.29515E-02 rms(broyden)= 0.28844E-02
rms(prec ) = 0.31963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
4.9619 2.7840 2.2566 2.2566 1.0696 1.0696 1.1403 1.1403 1.0206 1.0206
0.3799 0.5078 0.5078 0.8860 0.7948 0.7948 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36774.85234568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42936311
PAW double counting = 34942.52621307 -34272.95816631
entropy T*S EENTRO = -0.01860135
eigenvalues EBANDS = -2571.11767589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36955673 eV
energy without entropy = -444.35095537 energy(sigma->0) = -444.36335628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3288844E-03 (-0.1325531E-04)
number of electron 325.9999736 magnetization
augmentation part 9.1476118 magnetization
Broyden mixing:
rms(total) = 0.11249E-02 rms(broyden)= 0.10589E-02
rms(prec ) = 0.11860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
5.6459 2.9451 2.3243 2.3243 1.2033 1.2033 0.9995 0.9995 1.0005 1.0005
1.0544 0.3799 0.5078 0.5078 0.8087 0.8087 0.8020 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36774.97328440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43048738
PAW double counting = 34943.92408253 -34274.35707593
entropy T*S EENTRO = -0.01871741
eigenvalues EBANDS = -2570.99703410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36988561 eV
energy without entropy = -444.35116820 energy(sigma->0) = -444.36364648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1007457E-03 (-0.1604661E-05)
number of electron 325.9999736 magnetization
augmentation part 9.1479607 magnetization
Broyden mixing:
rms(total) = 0.99346E-03 rms(broyden)= 0.99295E-03
rms(prec ) = 0.10996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
6.2881 3.0033 2.3351 2.3351 1.2412 1.2412 0.9867 0.9867 1.1660 1.1660
0.9971 0.9971 0.3799 0.5078 0.5078 0.8054 0.8054 0.8092 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36775.02129112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43027162
PAW double counting = 34944.96023543 -34275.39319689
entropy T*S EENTRO = -0.01867215
eigenvalues EBANDS = -2570.94898957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36998636 eV
energy without entropy = -444.35131421 energy(sigma->0) = -444.36376231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6254241E-04 (-0.1023686E-05)
number of electron 325.9999736 magnetization
augmentation part 9.1477043 magnetization
Broyden mixing:
rms(total) = 0.42802E-03 rms(broyden)= 0.42461E-03
rms(prec ) = 0.48917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
6.6488 3.0890 2.3652 2.1251 1.5158 1.5158 0.9889 0.9889 1.1405 1.1405
0.3799 0.5078 0.5078 0.9175 0.9175 0.5580 0.8254 0.8254 0.8095 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36775.06627709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43087089
PAW double counting = 34944.65735239 -34275.09036260
entropy T*S EENTRO = -0.01869923
eigenvalues EBANDS = -2570.90458957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37004890 eV
energy without entropy = -444.35134967 energy(sigma->0) = -444.36381582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2970883E-04 (-0.1769357E-06)
number of electron 325.9999736 magnetization
augmentation part 9.1477465 magnetization
Broyden mixing:
rms(total) = 0.37502E-03 rms(broyden)= 0.37496E-03
rms(prec ) = 0.42089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
7.1198 3.2142 2.7850 2.3801 2.2012 0.9983 0.9983 1.1979 1.1979 1.2299
1.2299 0.9918 0.9918 0.3799 0.5078 0.5078 0.5580 0.8246 0.8246 0.7988
0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36775.07242710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43036220
PAW double counting = 34943.91625322 -34274.34919701
entropy T*S EENTRO = -0.01870176
eigenvalues EBANDS = -2570.89802449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37007861 eV
energy without entropy = -444.35137685 energy(sigma->0) = -444.36384469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4071260E-04 (-0.3291099E-06)
number of electron 325.9999736 magnetization
augmentation part 9.1476648 magnetization
Broyden mixing:
rms(total) = 0.15308E-03 rms(broyden)= 0.14650E-03
rms(prec ) = 0.17109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
7.2543 3.2432 2.5865 2.5865 2.2065 0.9968 0.9968 1.3267 1.3267 1.1619
1.1619 0.9718 0.9718 0.3799 0.5078 0.5078 0.5580 0.8439 0.8439 0.8324
0.7952 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36775.08257704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42973482
PAW double counting = 34942.71066729 -34273.14317744
entropy T*S EENTRO = -0.01872745
eigenvalues EBANDS = -2570.88769582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37011932 eV
energy without entropy = -444.35139187 energy(sigma->0) = -444.36387684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5575668E-05 (-0.6638375E-07)
number of electron 325.9999736 magnetization
augmentation part 9.1476648 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.73978211
-Hartree energ DENC = -36775.08870283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42981248
PAW double counting = 34942.73217755 -34273.16469359
entropy T*S EENTRO = -0.01872887
eigenvalues EBANDS = -2570.88164596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37012490 eV
energy without entropy = -444.35139602 energy(sigma->0) = -444.36388194
--------------------------------------------------------------------------------------------------------
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 -89.6019 2 -89.6440 3 -89.6015 4 -89.6115 5 -89.7388
6 -89.7493 7 -89.4699 8 -89.9450 9 -89.4709 10 -89.9386
11 -90.5286 12 -89.5720 13 -89.6144 14 -89.5786 15 -89.6604
16 -89.7330 17 -89.7387 18 -89.5856 19 -89.9354 20 -89.5960
21 -89.9457 22 -89.5991 23 -89.6513 24 -89.6009 25 -89.6144
26 -89.8694 27 -89.7215 28 -89.4483 29 -89.9468 30 -89.4665
31 -89.9366 32 -89.5748 33 -89.6153 34 -89.5762 35 -89.6562
36 -89.6782 37 -89.8484 38 -89.6084 39 -89.9345 40 -89.6127
41 -89.9436 42 -90.4506 43 -76.5897 44 -76.5986 45 -76.7393
46 -76.7446 47 -76.5307 48 -76.3964 49 -76.7431 50 -76.7427
51 -76.3204 52 -76.5514 53 -76.7367 54 -76.7415 55 -76.5663
56 -76.5636 57 -76.7430 58 -76.7372 59 -39.8097 60 -40.0468
61 -40.0798 62 -39.7614 63 -40.2756 64 -40.0762 65 -40.0497
66 -40.1742 67 -39.7301 68 -40.0511 69 -40.0776 70 -39.7383
71 -40.0780 72 -40.0453 73 -38.5199 74 -68.3660 75 -80.7910
76 -80.5111 77 -80.5251 78 -81.0097 79 -79.8871 80 -79.6646
E-fermi : -0.5710 XC(G=0): -5.5566 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.5628 2.00000
4 -24.5285 2.00000
5 -24.0339 2.00000
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160 -1.2120 2.00006
161 -1.0161 2.00722
162 -0.7520 2.02448
163 -0.4998 0.43790
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174 1.2302 -0.00000
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178 1.6071 -0.00000
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182 1.9283 -0.00000
183 2.2993 -0.00000
184 2.3072 -0.00000
185 2.3859 -0.00000
186 2.4583 -0.00000
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188 2.5019 -0.00000
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190 2.6747 -0.00000
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199 3.2056 -0.00000
200 3.3926 -0.00000
201 3.4125 -0.00000
202 3.4190 -0.00000
203 3.4360 -0.00000
204 3.4480 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2705 2.00000
2 -25.1200 2.00000
3 -24.5622 2.00000
4 -24.5280 2.00000
5 -24.0337 2.00000
6 -21.3228 2.00000
7 -21.3207 2.00000
8 -21.2898 2.00000
9 -21.2878 2.00000
10 -21.2080 2.00000
11 -21.1892 2.00000
12 -20.9074 2.00000
13 -20.7365 2.00000
14 -20.6999 2.00000
15 -20.6291 2.00000
16 -20.6274 2.00000
17 -20.6165 2.00000
18 -20.5888 2.00000
19 -20.5867 2.00000
20 -20.5814 2.00000
21 -20.4014 2.00000
22 -20.3712 2.00000
23 -16.4356 2.00000
24 -11.5985 2.00000
25 -11.5833 2.00000
26 -11.0093 2.00000
27 -10.9597 2.00000
28 -10.7971 2.00000
29 -10.7006 2.00000
30 -10.5967 2.00000
31 -10.5780 2.00000
32 -10.5544 2.00000
33 -10.4180 2.00000
34 -10.3567 2.00000
35 -10.2830 2.00000
36 -10.1394 2.00000
37 -10.0788 2.00000
38 -10.0477 2.00000
39 -10.0107 2.00000
40 -9.6068 2.00000
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42 -9.4476 2.00000
43 -9.3880 2.00000
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50 -8.5822 2.00000
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61 -7.3329 2.00000
62 -7.2876 2.00000
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66 -7.1136 2.00000
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69 -6.8434 2.00000
70 -6.6405 2.00000
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72 -6.4491 2.00000
73 -6.4220 2.00000
74 -6.3876 2.00000
75 -6.3132 2.00000
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77 -5.9662 2.00000
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80 -5.7742 2.00000
81 -5.7398 2.00000
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86 -5.5208 2.00000
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90 -5.2283 2.00000
91 -5.2144 2.00000
92 -5.1900 2.00000
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95 -5.0987 2.00000
96 -4.9791 2.00000
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100 -4.8384 2.00000
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102 -4.7570 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.5625 2.00000
4 -24.5282 2.00000
5 -24.0335 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 28012.71792-33440.66336 27487.61965 78.71571 -75.68309 -135.28473
Hartree 32446.53075-27173.60297 31502.26806 70.18297 -83.39898 -85.79995
E(xc) -1327.95791 -1329.57376 -1327.37982 0.09767 0.01530 -0.21035
Local -64709.01227 56336.87636-63217.27846 -162.78803 164.90375 198.56748
n-local 896.59625 907.93497 909.27753 -2.73837 1.80004 0.50166
augment -25.94819 -17.60964 -26.19883 1.52893 -1.15985 5.05940
Kinetic 4559.22342 4555.10253 4507.56349 14.74265 -7.19623 15.88259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2933694 -16.9792067 -19.5717359 -0.2584631 -0.7190534 -1.2839146
in kB -2.5087479 -12.9340329 -14.9089106 -0.1968861 -0.5477441 -0.9780311
external PRESSURE = -10.1172304 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.448E-05 -.692E-04 0.647E-04
0.114E+02 -.139E+03 -.116E+02 -.117E+02 0.146E+03 0.117E+02 0.240E+00 -.664E+01 -.119E+00 0.148E-03 0.874E-03 -.131E-03
0.173E+02 -.480E+03 -.208E+02 -.182E+02 0.477E+03 0.218E+02 0.878E+00 0.306E+01 -.111E+01 0.283E-03 0.259E-02 -.225E-03
-.209E+03 -.752E+03 -.532E+02 0.250E+03 0.767E+03 0.462E+02 -.411E+02 -.144E+02 0.693E+01 -.600E-03 0.225E-02 -.641E-03
-.407E+02 -.766E+03 0.331E+03 0.498E+02 0.785E+03 -.373E+03 -.902E+01 -.194E+02 0.427E+02 0.620E-03 0.236E-02 0.122E-02
0.485E+02 -.784E+03 -.327E+03 -.579E+02 0.803E+03 0.370E+03 0.935E+01 -.184E+02 -.430E+02 -.992E-04 0.227E-02 -.115E-02
0.199E+03 -.745E+03 0.516E+02 -.239E+03 0.758E+03 -.457E+02 0.400E+02 -.131E+02 -.592E+01 0.324E-03 0.201E-02 0.573E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.925E+01 -.884E+01 -.112E+02 0.372E-02 0.330E-03 -.370E-02
-.192E+03 -.695E+03 0.249E+03 0.202E+03 0.695E+03 -.262E+03 -.103E+02 -.454E-02 0.125E+02 -.283E-02 0.196E-02 0.379E-02
-----------------------------------------------------------------------------------------------
-.705E+02 0.538E+01 0.607E+01 -.142E-12 -.341E-12 0.568E-13 0.705E+02 -.540E+01 -.610E+01 0.262E-03 0.121E-01 -.475E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50002 7.77311 0.68503 0.000191 0.007795 0.002408
6.50235 9.75420 4.82092 -0.004167 0.011600 -0.009886
0.75159 7.77181 2.09198 0.003138 0.006561 0.003654
0.75337 9.70343 3.44460 -0.002076 0.003367 0.018187
6.54924 13.70128 4.72152 0.005191 -0.059468 -0.029450
0.79081 13.60961 3.34024 -0.009089 -0.028095 -0.004839
6.51330 11.61301 0.70133 0.009803 -0.022390 0.018259
6.47283 5.80250 4.79067 0.003645 0.003799 -0.003643
0.76260 11.61033 2.09273 -0.013511 -0.018401 -0.018157
0.72506 5.78436 3.40433 0.002034 0.002342 0.009383
2.58183 16.62037 5.69531 0.034574 0.112873 -0.166380
6.50195 7.78864 6.11716 0.001896 0.001752 0.008028
6.50698 9.71124 10.17714 0.007570 0.014481 -0.011171
0.75520 7.79707 7.51588 0.002054 0.005155 -0.004632
0.76113 9.77573 8.80158 -0.006893 -0.007682 0.009466
6.51466 13.60733 10.28013 0.008002 -0.008516 -0.000133
0.76746 13.71214 8.91800 -0.010037 -0.202229 0.141230
6.51425 11.75242 6.10001 -0.001311 -0.008503 -0.013502
6.47331 5.78296 10.21575 0.000569 0.002077 -0.008123
0.75755 11.77364 7.51310 -0.002741 -0.017007 0.000176
0.72646 5.80357 8.83217 0.002288 0.007819 0.003226
2.66717 7.77253 0.68538 -0.001011 -0.002789 0.003196
2.67048 9.75444 4.81921 0.004814 -0.026264 -0.026344
4.58346 7.77123 2.09023 0.000700 0.009765 0.004641
4.58811 9.70166 3.44364 0.000707 0.021892 0.009386
2.72035 13.64829 4.68689 -0.012319 -0.032352 -0.009676
4.64489 13.61669 3.33740 -0.001018 -0.013752 0.014511
2.67950 11.60431 0.71587 0.000614 -0.031061 0.039462
2.64167 5.79941 4.78981 0.000128 0.005938 -0.003989
4.60208 11.61380 2.09417 0.019917 -0.020817 -0.036659
4.55723 5.78544 3.40357 -0.001149 0.000775 0.009697
2.66968 7.78709 6.11514 0.000621 -0.000176 0.005223
2.67480 9.71127 10.18108 -0.004610 0.002878 -0.014019
4.58543 7.79362 7.51485 -0.001004 -0.008355 -0.009629
4.58999 9.76693 8.80254 0.006890 -0.021469 0.017205
2.66501 13.58956 10.30386 0.028638 -0.019585 -0.016479
4.57396 13.64525 8.94113 0.044415 -0.111188 0.059374
2.67431 11.74246 6.10768 -0.004077 -0.045214 -0.004897
2.64159 5.78234 10.21673 0.000412 0.000780 -0.007195
4.59504 11.74869 7.50106 0.003013 -0.013688 0.020043
4.55734 5.80255 8.83184 -0.001751 0.001339 0.006359
4.60107 16.65784 8.04976 0.067221 0.095561 0.071103
2.74793 15.00471 5.62851 -0.036837 0.053052 0.043076
0.85457 14.93492 2.30181 -0.001869 -0.000455 -0.001008
2.55821 4.50149 5.86632 0.002862 0.004387 0.003538
0.64050 4.47551 2.34100 0.002992 0.000178 -0.001852
2.77360 14.90971 0.50243 0.003820 0.015772 0.015561
0.93245 15.13834 8.10359 -0.141190 0.211124 -0.086048
2.55698 4.47543 0.44484 0.003015 -0.001078 0.002898
0.64261 4.51382 7.74601 0.003275 0.000512 -0.001194
6.49953 15.06481 5.65826 0.002208 0.052751 0.027000
4.70380 14.93100 2.28960 0.008346 0.004825 0.002024
6.38872 4.50655 5.86918 0.002712 -0.001839 0.002540
4.47360 4.47652 2.34049 0.001774 -0.004053 -0.002101
6.60251 14.93035 0.48162 0.021385 0.019578 -0.005083
4.55066 15.03467 8.05830 -0.032574 0.049323 -0.037210
6.38958 4.47665 0.44442 0.001567 -0.001414 0.002937
4.47329 4.51154 7.74749 0.003284 -0.002527 -0.002186
0.09054 15.02206 1.64707 -0.010154 0.015802 -0.001992
7.14945 4.42421 6.52141 0.001506 -0.000909 0.000233
1.39912 4.38851 1.68874 0.001516 -0.000978 -0.000051
2.00821 15.02755 1.14888 -0.012921 0.015803 0.018309
0.17646 15.75128 7.99686 0.030523 -0.025908 0.013107
7.14765 4.39069 1.09768 0.001035 -0.001308 0.000392
1.40398 4.42784 7.09502 0.001337 -0.001049 0.000758
7.21794 15.73176 5.62948 -0.037991 0.002115 -0.024573
3.93012 15.02627 1.64614 -0.005725 0.008226 0.003545
3.31823 4.41841 6.51908 0.001082 0.001988 -0.000031
5.23177 4.39004 1.68770 0.002234 -0.001499 -0.000760
5.83902 15.03525 1.13664 -0.016711 0.000738 -0.000598
3.31538 4.38915 1.09748 0.002463 -0.000940 0.001679
5.23448 4.42742 7.09601 0.001730 -0.001197 -0.000013
3.48438 18.33229 6.94079 -0.025469 -0.100720 0.035676
3.52484 17.28825 6.91970 -0.044913 0.100309 -0.106632
6.14467 17.06681 7.81782 -0.007971 -0.050213 -0.054193
2.87788 17.23097 4.24547 0.062218 -0.065068 0.132528
4.29730 17.24172 9.50529 -0.029403 -0.070387 0.051011
1.00645 16.94829 5.88636 -0.013960 -0.079860 -0.016551
3.36022 20.06357 7.10769 0.026712 0.053201 -0.035342
4.38833 19.79405 5.85814 0.045811 0.202174 -0.054805
-----------------------------------------------------------------------------------
total drift: -0.002138 -0.000505 -0.039377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3701248976 eV
energy without entropy= -444.3513960231 energy(sigma->0) = -444.36388194
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.164 1.795
6 0.709 0.930 0.151 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.482 2.063
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.789
17 0.705 0.928 0.166 1.799
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.922 0.167 1.793
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.934 0.153 1.796
37 0.704 0.923 0.169 1.796
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.489 2.076
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.980 0.005 4.221
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.144 0.004 0.000 0.148
74 0.960 2.267 0.008 3.235
75 1.472 3.753 0.005 5.230
76 1.474 3.748 0.006 5.228
77 1.474 3.751 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.004 5.056
--------------------------------------------------
tot 61.83 110.42 5.02 177.26
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 763.185
User time (sec): 761.445
System time (sec): 1.740
Elapsed time (sec): 763.431
Maximum memory used (kb): 1595056.
Average memory used (kb): N/A
Minor page faults: 165887
Major page faults: 0
Voluntary context switches: 9129