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 2024.09.14 23:16:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 0.99 0.32 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
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 Cl 06Sep2000
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 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 = 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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.016 0.468 0.078- 3 2.35 22 2.42 12 2.42 18 2.48
2 0.000 0.547 0.442- 43 1.67 11 2.35 4 2.36 23 2.37
3 0.267 0.467 0.199- 10 2.33 1 2.35 20 2.39 4 2.39
4 0.251 0.550 0.318- 44 1.69 2 2.36 21 2.38 3 2.39
5 0.000 0.238 0.432- 50 1.75 16 2.26 6 2.30 25 2.31
6 0.250 0.238 0.317- 51 1.68 8 2.29 5 2.30 24 2.31
7 0.000 0.311 0.063- 18 2.33 27 2.36 8 2.37
8 0.250 0.311 0.187- 6 2.29 10 2.31 26 2.36 7 2.37
9 0.000 0.387 0.436- 16 2.33 10 2.35 11 2.36 29 2.36
10 0.250 0.387 0.313- 8 2.31 3 2.33 9 2.35 28 2.36
11 0.004 0.467 0.561- 2 2.35 32 2.36 9 2.36 13 2.40
12 0.006 0.550 0.956- 45 1.69 14 2.33 33 2.37 1 2.42
13 0.250 0.471 0.694- 30 2.40 11 2.40 14 2.44 19 2.44
14 0.245 0.553 0.826- 41 1.68 12 2.33 31 2.34 13 2.44
15 0.250 0.238 0.817- 52 1.69 17 2.29 34 2.31
16 0.000 0.311 0.563- 5 2.26 9 2.33 36 2.36 17 2.37
17 0.250 0.311 0.687- 15 2.29 19 2.31 16 2.37
18 0.000 0.387 0.936- 7 2.33 19 2.35 38 2.36 1 2.48
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.44
20 0.509 0.468 0.063- 48 2.13 3 2.39 22 2.39 37 2.40 31 2.40
21 0.503 0.558 0.441- 42 1.74 23 2.36 4 2.38 30 2.47
22 0.752 0.467 0.197- 29 2.33 23 2.35 20 2.39 1 2.42
23 0.751 0.548 0.316- 46 1.70 22 2.35 21 2.36 2 2.37
24 0.500 0.238 0.432- 53 1.65 25 2.30 6 2.31
25 0.750 0.238 0.317- 54 1.72 27 2.29 24 2.30 5 2.31
26 0.500 0.311 0.063- 34 2.26 37 2.33 8 2.36 27 2.37
27 0.750 0.311 0.187- 25 2.29 29 2.31 7 2.36 26 2.37
28 0.500 0.387 0.436- 29 2.35 10 2.36 30 2.46
29 0.750 0.387 0.313- 27 2.31 22 2.33 28 2.35 9 2.36
30 0.497 0.472 0.561- 32 2.37 13 2.40 28 2.46 21 2.47
31 0.485 0.554 0.956- 47 1.68 14 2.34 33 2.39 20 2.40
32 0.750 0.468 0.681- 11 2.36 30 2.37 33 2.42 38 2.45
33 0.747 0.535 0.848- 48 1.74 12 2.37 31 2.39 32 2.42
34 0.500 0.238 0.932- 55 1.71 26 2.26 35 2.30 15 2.31
35 0.750 0.238 0.817- 56 1.66 36 2.29 34 2.30
36 0.750 0.311 0.687- 35 2.29 38 2.31 16 2.36
37 0.500 0.387 0.936- 26 2.33 38 2.35 19 2.36 20 2.40
38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.45
39 0.204 0.679 0.770- 41 1.61 49 1.72 59 2.02 57 2.03
40 0.567 0.685 0.480- 74 1.60 42 1.63 58 2.03 60 2.06
41 0.242 0.614 0.757- 39 1.61 14 1.68
42 0.522 0.621 0.515- 40 1.63 21 1.74
43 0.994 0.594 0.554- 61 0.98 2 1.67
44 0.252 0.602 0.217- 62 1.01 4 1.69
45 0.008 0.605 0.050- 63 1.01 12 1.69
46 0.760 0.600 0.215- 64 1.01 23 1.70
47 0.500 0.607 0.055- 65 1.02 31 1.68
48 0.719 0.477 0.938- 66 1.00 33 1.74 20 2.13
49 0.228 0.692 0.615- 75 1.53 39 1.72
50 0.002 0.181 0.528- 67 0.98 5 1.75
51 0.257 0.178 0.240- 68 0.99 6 1.68
52 0.241 0.180 0.731- 69 0.99 15 1.69
53 0.516 0.196 0.549- 70 0.99 24 1.65
54 0.737 0.182 0.221- 71 0.97 25 1.72
55 0.488 0.182 0.025- 72 0.99 34 1.71
56 0.806 0.176 0.764- 73 0.98 35 1.66
57 0.357 0.714 0.900- 39 2.03
58 0.422 0.712 0.337- 40 2.03
59 0.959 0.701 0.812- 39 2.02
60 0.822 0.694 0.432- 40 2.06
61 0.940 0.629 0.531- 43 0.98
62 0.152 0.605 0.158- 44 1.01
63 0.908 0.607 0.110- 45 1.01
64 0.657 0.604 0.158- 46 1.01
65 0.402 0.609 0.117- 47 1.02
66 0.824 0.454 0.944- 48 1.00
67 0.022 0.146 0.486- 50 0.98
68 0.323 0.177 0.162- 51 0.99
69 0.148 0.179 0.670- 52 0.99
70 0.421 0.189 0.608- 53 0.99
71 0.761 0.146 0.255- 54 0.97
72 0.588 0.178 0.082- 55 0.99
73 0.853 0.175 0.680- 56 0.98
74 0.555 0.727 0.593- 40 1.60
75 0.172 0.752 0.612- 49 1.53
LATTYP: Found a triclinic cell.
ALAT = 26.6357100509
B/A-ratio = 0.4070097534
C/A-ratio = 0.2917079618
COS(alpha) = 0.0041544356
COS(beta) = 0.0065838583
COS(gamma) = 0.3976393388
Lattice vectors:
A1 = ( 0.1753657400, 24.3293544700, 10.8403324600)
A2 = ( 0.0450382100, -0.1109498400, 10.8403324600)
A3 = ( 7.7698486900, 0.0000000000, 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The constrained 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 : 2058.5517
direct lattice vectors reciprocal lattice vectors
7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744
0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772
0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093
length of vectors
7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
position of ions in fractional coordinates (direct lattice)
0.016057060 0.467537690 0.078151010
0.000215630 0.546924880 0.441710050
0.267136080 0.467374850 0.198911220
0.250987990 0.549868130 0.318344190
0.000226230 0.237873070 0.432179570
0.250226230 0.237873070 0.317194170
0.000226230 0.310790430 0.062796710
0.250226230 0.310790430 0.186577030
0.000226230 0.387294560 0.436409160
0.250226230 0.387294560 0.312964580
0.004406710 0.467067200 0.561092480
0.006244170 0.549944120 0.956426570
0.250487540 0.471455080 0.694187400
0.245345190 0.552812570 0.825901600
0.250226230 0.237873070 0.817194170
0.000226230 0.310790430 0.562796710
0.250226230 0.310790430 0.686577030
0.000226230 0.387294560 0.936409160
0.250226230 0.387294560 0.812964580
0.509316280 0.468246820 0.063004490
0.503148320 0.558054610 0.441447170
0.752243100 0.467160860 0.197445870
0.751386160 0.548158240 0.316421810
0.500226230 0.237873070 0.432179570
0.750226230 0.237873070 0.317194170
0.500226230 0.310790430 0.062796710
0.750226230 0.310790430 0.186577030
0.500226230 0.387294560 0.436409160
0.750226230 0.387294560 0.312964580
0.496953560 0.472285310 0.560551370
0.484902660 0.553670770 0.956228440
0.750342320 0.468242640 0.680935990
0.746523280 0.534740220 0.847510890
0.500226230 0.237873070 0.932179570
0.750226230 0.237873070 0.817194170
0.750226230 0.310790430 0.686577030
0.500226230 0.387294560 0.936409160
0.750226230 0.387294560 0.812964580
0.204054030 0.678620190 0.769614220
0.566824990 0.684604080 0.480125360
0.242461240 0.613996600 0.757009030
0.522453550 0.621326370 0.515084830
0.994078030 0.594220540 0.554090890
0.251776110 0.602034820 0.217252140
0.008301260 0.605425580 0.050246430
0.759530330 0.600496860 0.214667740
0.499587660 0.606820260 0.054816710
0.718746350 0.477215840 0.937990630
0.227820240 0.691839580 0.615320990
0.002246640 0.180797440 0.528314400
0.256780950 0.177752650 0.240150730
0.241372450 0.179736500 0.731391240
0.516473140 0.195663500 0.548985980
0.737376500 0.181969440 0.220556140
0.488446270 0.182083710 0.025468430
0.805580830 0.176476520 0.764248440
0.357032970 0.713514320 0.899925400
0.421802350 0.711591020 0.337428930
0.959266130 0.700934090 0.811627420
0.821845950 0.693999400 0.432053880
0.940395280 0.628851660 0.531022670
0.151801170 0.604850630 0.158076620
0.907781520 0.606868890 0.110254810
0.657242230 0.604494600 0.158301230
0.401600940 0.609135910 0.117236730
0.823770100 0.453584580 0.944077690
0.021944790 0.145978430 0.485740770
0.322999900 0.176754430 0.161836550
0.147769370 0.178777240 0.669816640
0.420993910 0.188960360 0.607671270
0.760645150 0.146174470 0.255235330
0.587828520 0.178279210 0.081532360
0.852999350 0.174787290 0.679961950
0.554554920 0.727427890 0.593076310
0.171959650 0.752021720 0.612041740
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042900878 -0.000228768 -0.000180581 0.333333333 -0.000000000 0.000000000
0.000000000 0.040916021 0.000418772 0.000000000 1.000000000 -0.000000000
0.000000000 0.000000000 0.046124047 0.000000000 0.000000000 0.500000000
Length of vectors
0.042901868 0.040918164 0.046124047
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
0.333333 0.000000 -0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042901 -0.000229 -0.000181 2.000000
0.000000 0.000000 0.046124 1.000000
0.042901 -0.000229 0.045943 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 195
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 259200
max r-space proj IRMAX = 1437 max aug-charges IRDMAX= 4409
dimension x,y,z NGX = 40 NGY = 120 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 240 NGZF= 108
support grid NGXF= 80 NGYF= 240 NGZF= 108
ions per type = 40 16 4 13 2
NGX,Y,Z is equivalent to a cutoff of 8.56, 8.16, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.12, 16.32, 16.56 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. 12.67 39.86 17.68*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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= -0.138E-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 35.45 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 311.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.45 185.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.871915 1.647681 10.343646 0.760237
Thomas-Fermi vector in A = 1.991091
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 39
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 : 2058.55
direct lattice vectors reciprocal lattice vectors
7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744
0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772
0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093
length of vectors
7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04290088 -0.00022877 -0.00018058 0.333
0.00000000 0.00000000 0.04612405 0.167
0.04290088 -0.00022877 0.04594347 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 -0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.01605706 0.46753769 0.07815101
0.00021563 0.54692488 0.44171005
0.26713608 0.46737485 0.19891122
0.25098799 0.54986813 0.31834419
0.00022623 0.23787307 0.43217957
0.25022623 0.23787307 0.31719417
0.00022623 0.31079043 0.06279671
0.25022623 0.31079043 0.18657703
0.00022623 0.38729456 0.43640916
0.25022623 0.38729456 0.31296458
0.00440671 0.46706720 0.56109248
0.00624417 0.54994412 0.95642657
0.25048754 0.47145508 0.69418740
0.24534519 0.55281257 0.82590160
0.25022623 0.23787307 0.81719417
0.00022623 0.31079043 0.56279671
0.25022623 0.31079043 0.68657703
0.00022623 0.38729456 0.93640916
0.25022623 0.38729456 0.81296458
0.50931628 0.46824682 0.06300449
0.50314832 0.55805461 0.44144717
0.75224310 0.46716086 0.19744587
0.75138616 0.54815824 0.31642181
0.50022623 0.23787307 0.43217957
0.75022623 0.23787307 0.31719417
0.50022623 0.31079043 0.06279671
0.75022623 0.31079043 0.18657703
0.50022623 0.38729456 0.43640916
0.75022623 0.38729456 0.31296458
0.49695356 0.47228531 0.56055137
0.48490266 0.55367077 0.95622844
0.75034232 0.46824264 0.68093599
0.74652328 0.53474022 0.84751089
0.50022623 0.23787307 0.93217957
0.75022623 0.23787307 0.81719417
0.75022623 0.31079043 0.68657703
0.50022623 0.38729456 0.93640916
0.75022623 0.38729456 0.81296458
0.20405403 0.67862019 0.76961422
0.56682499 0.68460408 0.48012536
0.24246124 0.61399660 0.75700903
0.52245355 0.62132637 0.51508483
0.99407803 0.59422054 0.55409089
0.25177611 0.60203482 0.21725214
0.00830126 0.60542558 0.05024643
0.75953033 0.60049686 0.21466774
0.49958766 0.60682026 0.05481671
0.71874635 0.47721584 0.93799063
0.22782024 0.69183958 0.61532099
0.00224664 0.18079744 0.52831440
0.25678095 0.17775265 0.24015073
0.24137245 0.17973650 0.73139124
0.51647314 0.19566350 0.54898598
0.73737650 0.18196944 0.22055614
0.48844627 0.18208371 0.02546843
0.80558083 0.17647652 0.76424844
0.35703297 0.71351432 0.89992540
0.42180235 0.71159102 0.33742893
0.95926613 0.70093409 0.81162742
0.82184595 0.69399940 0.43205388
0.94039528 0.62885166 0.53102267
0.15180117 0.60485063 0.15807662
0.90778152 0.60686889 0.11025481
0.65724223 0.60449460 0.15830123
0.40160094 0.60913591 0.11723673
0.82377010 0.45358458 0.94407769
0.02194479 0.14597843 0.48574077
0.32299990 0.17675443 0.16183655
0.14776937 0.17877724 0.66981664
0.42099391 0.18896036 0.60767127
0.76064515 0.14617447 0.25523533
0.58782852 0.17827921 0.08153236
0.85299935 0.17478729 0.67996195
0.55455492 0.72742789 0.59307631
0.17195965 0.75202172 0.61204174
position of ions in cartesian coordinates (Angst):
0.18921374 11.41809258 0.84718293
0.09284861 13.31800284 4.78828379
2.14547734 11.40071439 2.15626375
2.03613931 13.40362419 3.45095686
0.05222378 5.76573996 4.68497022
1.98950721 5.77849758 3.43849026
0.04509057 7.58884540 0.68073721
1.99312759 7.57511199 2.02255703
0.07188800 9.41717738 4.73082038
2.00879045 9.43087353 3.39264010
0.12038179 11.35301138 6.08242902
0.16326486 13.33468627 10.36798199
2.03895882 11.44548564 7.52522221
2.01553883 13.41927379 8.95304792
2.01202632 5.72302266 8.85865649
0.06760968 7.53337048 6.10090344
2.01564669 7.51963707 7.44272326
0.09440711 9.36170246 10.15098661
2.03130956 9.37539861 8.81280633
4.02117349 11.43710443 0.68298962
4.00199818 13.59004600 4.78543409
5.91459159 11.39564699 2.14037887
5.92384795 13.36204725 3.43011762
3.93714812 5.76573996 4.68497022
5.87443156 5.77849758 3.43849026
3.93001492 7.58884540 0.68073721
5.87805193 7.57511199 2.02255703
3.95681235 9.41717738 4.73082038
5.89371480 9.43087353 3.39264010
3.94805198 11.48060361 6.07656321
3.88284566 13.42578871 10.36583420
5.92173934 11.36844287 7.38157252
5.90823467 12.97518251 9.18729981
3.95966723 5.71026504 10.10513645
5.89695066 5.72302266 8.85865649
5.90057104 7.51963707 7.44272326
3.97933145 9.36170246 10.15098661
5.91623390 9.37539861 8.81280633
1.70857388 16.50029538 8.34287401
4.51499115 16.67866222 5.20471852
1.99800214 14.92227372 8.20622956
4.16355946 15.12825698 5.58369080
7.82623444 14.46145453 6.00652946
2.04450864 14.68981012 2.35508543
0.14566616 14.79121058 0.54468801
5.98936526 14.65250864 2.32706967
3.96327476 14.82478991 0.59423136
5.68899017 11.55923044 10.16813027
1.88800749 16.84050010 6.67028410
0.06481327 4.36012805 5.72710374
2.02913115 4.31768417 2.60331375
1.93179258 4.31166701 7.92852420
4.06314384 4.72116558 5.95119054
5.76295291 4.42291782 2.39090188
3.82003118 4.44735556 0.27608625
6.31666129 4.22834661 8.28470717
2.90761374 17.33866053 9.75549053
3.38527753 17.35406339 3.65784178
7.58125794 17.04099253 8.79831107
6.49552484 16.91362022 4.68360770
7.41260203 15.31040906 5.75646229
1.26542030 14.76519488 1.71360311
7.13738246 14.81982759 1.19519880
5.19258457 14.75646848 1.71603796
3.20504585 14.87445961 1.27088513
6.50220316 10.98099990 10.23411603
0.21140960 3.51386439 5.26559144
2.53998515 4.30197632 1.75436201
1.20161258 4.29505410 7.26103506
3.32305414 4.55082767 6.58735859
5.94064362 3.54423021 2.76683583
4.59424542 4.34815214 0.88383789
6.68107975 4.19641289 7.37101360
4.43032279 17.71275727 6.42914437
1.46167486 18.31173375 6.63473594
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37411
k-point 2 : 0.3333 0.0000-0.0000 plane waves: 37364
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 37418
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 37372
maximum and minimum number of plane-waves per node : 37418 37364
maximum number of plane-waves: 37418
maximum index in each direction:
IXMAX= 12 IYMAX= 39 IZMAX= 17
IXMIN= -13 IYMIN= -39 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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 160 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 287434. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7024. kBytes
fftplans : 24923. kBytes
grid : 67261. kBytes
one-center: 230. kBytes
wavefun : 157996. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 79 NGZ = 35
(NGX = 80 NGY =240 NGZ =108)
gives a total of 69125 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 311.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1482 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.139
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.1931279E+04 (-0.1084332E+05)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31457.45062460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.65431627
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.00351567
eigenvalues EBANDS = -398.54322985
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1931.27892943 eV
energy without entropy = 1931.27541376 energy(sigma->0) = 1931.27775754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2040878E+04 (-0.1956437E+04)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31457.45062460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.65431627
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01709980
eigenvalues EBANDS = -2439.40098268
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.59943887 eV
energy without entropy = -109.58233907 energy(sigma->0) = -109.59373894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.3042382E+03 (-0.3007826E+03)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31457.45062460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.65431627
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01495712
eigenvalues EBANDS = -2743.64134690
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83766042 eV
energy without entropy = -413.82270330 energy(sigma->0) = -413.83267471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1282050E+02 (-0.1273864E+02)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31457.45062460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.65431627
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01409170
eigenvalues EBANDS = -2756.46270822
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.65815631 eV
energy without entropy = -426.64406461 energy(sigma->0) = -426.65345908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4774596E+00 (-0.4829486E+00)
number of electron 310.9999965 magnetization
augmentation part 2.2979786 magnetization
Broyden mixing:
rms(total) = 0.41186E+01 rms(broyden)= 0.41124E+01
rms(prec ) = 0.42742E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31457.45062460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.65431627
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = 0.01764061
eigenvalues EBANDS = -2756.97190012
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.13561590 eV
energy without entropy = -427.15325651 energy(sigma->0) = -427.14149610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.2711960E+02 (-0.1148207E+02)
number of electron 310.9999972 magnetization
augmentation part 0.4622369 magnetization
Broyden mixing:
rms(total) = 0.24330E+01 rms(broyden)= 0.24321E+01
rms(prec ) = 0.24608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31826.08745902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.24937916
PAW double counting = 17948.94780364 -17291.77350492
entropy T*S EENTRO = -0.00498815
eigenvalues EBANDS = -2377.78316120
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.01601283 eV
energy without entropy = -400.01102468 energy(sigma->0) = -400.01435012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.8719012E-01 (-0.1585955E+01)
number of electron 310.9999978 magnetization
augmentation part -0.0949303 magnetization
Broyden mixing:
rms(total) = 0.11020E+01 rms(broyden)= 0.11017E+01
rms(prec ) = 0.11279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
1.1846 1.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31894.84817259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.22878301
PAW double counting = 25389.34196284 -24732.80977675
entropy T*S EENTRO = 0.02336929
eigenvalues EBANDS = -2313.47528640
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.10320295 eV
energy without entropy = -400.12657224 energy(sigma->0) = -400.11099272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.4915142E+00 (-0.2531356E+00)
number of electron 310.9999980 magnetization
augmentation part 0.3430460 magnetization
Broyden mixing:
rms(total) = 0.66882E+00 rms(broyden)= 0.66485E+00
rms(prec ) = 0.72585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.6783 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31915.82829303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.86888914
PAW double counting = 28447.82526422 -27791.30650555
entropy T*S EENTRO = -0.08248603
eigenvalues EBANDS = -2293.52447516
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.61168877 eV
energy without entropy = -399.52920274 energy(sigma->0) = -399.58419343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.2325702E+00 (-0.1435548E+01)
number of electron 310.9999978 magnetization
augmentation part 0.1448432 magnetization
Broyden mixing:
rms(total) = 0.41575E+00 rms(broyden)= 0.41279E+00
rms(prec ) = 0.43889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.3491 1.0013 1.0013 0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31954.94157879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.48345077
PAW double counting = 29710.46172286 -29054.42896501
entropy T*S EENTRO = -0.00919377
eigenvalues EBANDS = -2256.84561268
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.84425898 eV
energy without entropy = -399.83506521 energy(sigma->0) = -399.84119439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.5837766E-01 (-0.9629143E-01)
number of electron 310.9999978 magnetization
augmentation part 0.0931249 magnetization
Broyden mixing:
rms(total) = 0.31359E+00 rms(broyden)= 0.31347E+00
rms(prec ) = 0.34058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.4077 1.0430 1.0430 0.6505 0.6505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31984.95253402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.55811552
PAW double counting = 31303.87372111 -30648.05908759
entropy T*S EENTRO = -0.00769751
eigenvalues EBANDS = -2228.63431648
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78588133 eV
energy without entropy = -399.77818381 energy(sigma->0) = -399.78331549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1969519E+00 (-0.3757943E-01)
number of electron 310.9999978 magnetization
augmentation part 0.0986461 magnetization
Broyden mixing:
rms(total) = 0.17795E+00 rms(broyden)= 0.17785E+00
rms(prec ) = 0.19928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.4944 1.1535 1.1535 0.8925 0.8925 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31986.49696836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.47338452
PAW double counting = 31322.11952023 -30666.09323241
entropy T*S EENTRO = -0.00595377
eigenvalues EBANDS = -2227.02159730
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58892945 eV
energy without entropy = -399.58297568 energy(sigma->0) = -399.58694486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) : 0.6697751E-01 (-0.1928480E-01)
number of electron 310.9999977 magnetization
augmentation part 0.1289223 magnetization
Broyden mixing:
rms(total) = 0.10152E+00 rms(broyden)= 0.10147E+00
rms(prec ) = 0.11830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.5735 1.1498 1.1498 1.0160 1.0160 0.5980 0.5980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31989.11898952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.44134095
PAW double counting = 31229.24498241 -30573.09336696
entropy T*S EENTRO = -0.00531214
eigenvalues EBANDS = -2224.42652432
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.52195194 eV
energy without entropy = -399.51663980 energy(sigma->0) = -399.52018123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.1927953E-01 (-0.4787478E-02)
number of electron 310.9999977 magnetization
augmentation part 0.1432672 magnetization
Broyden mixing:
rms(total) = 0.80530E-01 rms(broyden)= 0.80517E-01
rms(prec ) = 0.94120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
2.5846 1.2384 1.2384 1.0945 1.0945 0.7378 0.7378 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31992.45921093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.49032390
PAW double counting = 31225.38921121 -30569.22452468
entropy T*S EENTRO = -0.00496554
eigenvalues EBANDS = -2221.12942402
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.50267241 eV
energy without entropy = -399.49770686 energy(sigma->0) = -399.50101723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.1932435E-01 (-0.2251003E-02)
number of electron 310.9999977 magnetization
augmentation part 0.1510888 magnetization
Broyden mixing:
rms(total) = 0.54322E-01 rms(broyden)= 0.54303E-01
rms(prec ) = 0.65208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.7021 2.0789 2.0789 0.8979 0.8979 0.9334 0.9334 0.6040 0.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -31995.84931439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.50167743
PAW double counting = 31205.35011040 -30549.16407349
entropy T*S EENTRO = -0.00448251
eigenvalues EBANDS = -2217.75318316
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48334806 eV
energy without entropy = -399.47886556 energy(sigma->0) = -399.48185389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.2597603E-01 (-0.9853283E-03)
number of electron 310.9999977 magnetization
augmentation part 0.1375178 magnetization
Broyden mixing:
rms(total) = 0.64199E-01 rms(broyden)= 0.63965E-01
rms(prec ) = 0.75036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.4636 2.4636 2.3481 0.9265 0.9265 1.0214 1.0214 0.5619 0.6905 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32004.16224339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.59775575
PAW double counting = 31191.40038168 -30535.21580240
entropy T*S EENTRO = 0.02749061
eigenvalues EBANDS = -2209.54087193
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45737203 eV
energy without entropy = -399.48486265 energy(sigma->0) = -399.46653557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1364234E-01 (-0.6874128E-02)
number of electron 310.9999978 magnetization
augmentation part 0.2495746 magnetization
Broyden mixing:
rms(total) = 0.21098E+00 rms(broyden)= 0.20835E+00
rms(prec ) = 0.23643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.2845 2.2845 1.5866 1.5866 0.9210 0.9210 0.9668 0.9668 0.6221 0.6221
0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32006.09210629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.54183912
PAW double counting = 31139.37544541 -30483.17046830
entropy T*S EENTRO = -0.04871060
eigenvalues EBANDS = -2207.51293137
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47101437 eV
energy without entropy = -399.42230378 energy(sigma->0) = -399.45477751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.2362426E-01 (-0.3017701E-02)
number of electron 310.9999977 magnetization
augmentation part 0.1662791 magnetization
Broyden mixing:
rms(total) = 0.33724E-01 rms(broyden)= 0.23797E-01
rms(prec ) = 0.28060E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.3830 2.3830 1.6139 1.6139 0.9446 0.9446 0.9495 0.9495 0.6616 0.6009
0.2021 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32006.54875743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.57982488
PAW double counting = 31141.68467580 -30485.48468060
entropy T*S EENTRO = 0.01343210
eigenvalues EBANDS = -2207.12780251
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.44739012 eV
energy without entropy = -399.46082221 energy(sigma->0) = -399.45186748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.1158816E-01 (-0.4043743E-03)
number of electron 310.9999978 magnetization
augmentation part 0.1995804 magnetization
Broyden mixing:
rms(total) = 0.71909E-01 rms(broyden)= 0.71564E-01
rms(prec ) = 0.80326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
2.8182 2.2195 1.7863 1.7863 1.0172 1.0172 0.8619 0.8619 0.7302 0.7302
0.5791 0.5791 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32008.23352898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.58356762
PAW double counting = 31144.97462874 -30488.77686390
entropy T*S EENTRO = -0.01588642
eigenvalues EBANDS = -2205.42681298
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45897827 eV
energy without entropy = -399.44309186 energy(sigma->0) = -399.45368280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.2972835E-02 (-0.2601681E-03)
number of electron 310.9999977 magnetization
augmentation part 0.1719424 magnetization
Broyden mixing:
rms(total) = 0.12169E-01 rms(broyden)= 0.94248E-02
rms(prec ) = 0.11157E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
3.0770 2.4264 2.1936 2.1936 1.0690 1.0690 0.9469 0.9469 0.7955 0.7955
0.6034 0.6034 0.5080 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32010.49740293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.63278359
PAW double counting = 31169.53482111 -30513.34538211
entropy T*S EENTRO = 0.00661137
eigenvalues EBANDS = -2203.22335412
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45600544 eV
energy without entropy = -399.46261681 energy(sigma->0) = -399.45820923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.2777817E-02 (-0.2218320E-03)
number of electron 310.9999977 magnetization
augmentation part 0.1693540 magnetization
Broyden mixing:
rms(total) = 0.80209E-02 rms(broyden)= 0.78933E-02
rms(prec ) = 0.91354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
3.4395 2.3604 2.1361 2.1361 1.0655 1.0655 0.8905 0.8905 0.9534 0.9534
0.7213 0.7213 0.5581 0.5222 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32013.78727062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.66760497
PAW double counting = 31195.21474155 -30539.03373862
entropy T*S EENTRO = 0.00678491
eigenvalues EBANDS = -2199.96282308
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45878326 eV
energy without entropy = -399.46556817 energy(sigma->0) = -399.46104489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4576002E-03 (-0.2865739E-04)
number of electron 310.9999977 magnetization
augmentation part 0.1715610 magnetization
Broyden mixing:
rms(total) = 0.37410E-02 rms(broyden)= 0.36757E-02
rms(prec ) = 0.44222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
3.2838 2.5597 2.5597 2.3736 0.9782 0.9782 1.0264 1.0264 1.0663 1.0663
0.7632 0.7632 0.5947 0.5947 0.5087 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32014.64864310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67232715
PAW double counting = 31197.29639587 -30541.11708780
entropy T*S EENTRO = 0.00423104
eigenvalues EBANDS = -2199.10238164
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45924086 eV
energy without entropy = -399.46347189 energy(sigma->0) = -399.46065120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7352103E-03 (-0.3499311E-04)
number of electron 310.9999977 magnetization
augmentation part 0.1651334 magnetization
Broyden mixing:
rms(total) = 0.18579E-01 rms(broyden)= 0.18435E-01
rms(prec ) = 0.20995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
4.1350 2.5748 2.2626 2.2626 1.3478 1.0022 1.0022 0.9269 0.9269 0.9675
0.9675 0.7655 0.7655 0.7202 0.5691 0.5169 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32015.31766338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67248351
PAW double counting = 31195.85682094 -30539.67620564
entropy T*S EENTRO = 0.01085969
eigenvalues EBANDS = -2198.44218883
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45997607 eV
energy without entropy = -399.47083576 energy(sigma->0) = -399.46359596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.1782734E-03 (-0.3507515E-04)
number of electron 310.9999977 magnetization
augmentation part 0.1766049 magnetization
Broyden mixing:
rms(total) = 0.11129E-01 rms(broyden)= 0.10608E-01
rms(prec ) = 0.12330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
4.5693 2.6227 2.1211 2.1211 1.5406 1.0585 1.0585 1.0849 1.0849 0.9421
0.9421 0.8480 0.8480 0.6992 0.6992 0.5681 0.5153 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32016.22065277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67078723
PAW double counting = 31193.95648998 -30537.77504247
entropy T*S EENTRO = 0.00056473
eigenvalues EBANDS = -2197.52821868
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46015434 eV
energy without entropy = -399.46071907 energy(sigma->0) = -399.46034258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.4483384E-03 (-0.1117763E-04)
number of electron 310.9999977 magnetization
augmentation part 0.1791320 magnetization
Broyden mixing:
rms(total) = 0.17173E-01 rms(broyden)= 0.17104E-01
rms(prec ) = 0.19786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
4.6526 2.6574 2.2237 2.2237 1.9947 1.0930 1.0930 1.1189 1.1189 0.9362
0.9362 0.8672 0.8672 0.6981 0.6981 0.6581 0.5720 0.5163 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18569.16867442
-Hartree energ DENC = -32016.78915701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67477723
PAW double counting = 31193.80018615 -30537.62055526
entropy T*S EENTRO = -0.00164880
eigenvalues EBANDS = -2196.96012263
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46060268 eV
energy without entropy = -399.45895388 energy(sigma->0) = -399.46005308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------