Cannot reproduce the bandgap of CuGaTe2

Posted on : November 25, 2015 (Wed) 13:12:16

by The 27th CMD workshop participant

Dear Professor,

I am calculating DOS of CuGaTe2 by using following input file, but cannot reproduce the bandgap of ca. 1 eV or so, which have been already reported by other softwares, such as VASP or Quantum Espresso.

Could you give me some advice to reproduce the bandgap of CuGaTe2?

Sincerely yours,
The 27th CMD workshop participant
----------------------------------------------------------
Crystal structure information
CuGaTe2
SG: I-42d (body centered tetragonal)
Cu: 4a
Ga: 4b
Te: 8d　(x-coordinate of Te=0.23703)
----------------------------------------------------------


Input file:

c--------------------CuGaTe2---------------------------------
go data/cugate2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bct 11.5388 1.992 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.0001 1.9 srals pbe nmag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 500 0.015
c------------------------------------------------------------
c ntyp
5
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Cu 1 0 0.0 2 29 100
Ga 1 0 0.0 2 31 100
Te 1 0 0.0 2 52 100
Es1 1 0 0.0 0 0 100
Es2 1 0 0.0 0 0 100
c------------------------------------------------------------
c natm
16
c------------------------------------------------------------
c atmicx atmtyp
0.23703x 1/4y 1/8z Te
0.76297x 3/4y 1/8z Te
3/4x 0.23703y 3/8z Te
1/4x 0.76297y 3/8z Te
1/2x 1/2y 0.0z Ga
1/2x 0.0y 1/4z Ga
0.0x 0.0y 0.0z Cu
0.0x 1/2y 1/4z Cu
c
0.75x 1/4y 1/8z Es1
0.25x 3/4y 1/8z Es1
3/4x 0.75y 3/8z Es1
1/4x 0.25y 3/8z Es1
c
0.0x 0.0y 0.25z Es2
1/2x 1/2y 0.25z Es2
0.0x 1/2y 0.0z Es2
1/2x 0.0y 0.0z Es2
c-----------------------------------------------------------

output file:


data read in
go=go file=data/cugate2
brvtyp=bct a= 11.53880 c/a= 1.99200 b/a= 1.00000
alpha= 90.0 beta= 90.0 gamma= 90.0
edelt= 1.0E-04 ewidth= 1.900 reltyp=srals sdftyp=pbe magtyp=nmag
record=init outtyp=update bzqlty=4 maxitr=500 pmix= 0.01500
ntyp= 5 natm=16 ncmpx= 5


complex energy mesh
1( -1.9000, 0.0000) 2( -1.9000, 0.0014) 3( -1.8998, 0.0035)
4( -1.8994, 0.0067) 5( -1.8983, 0.0114) 6( -1.8956, 0.0183)
7( -1.8893, 0.0285) 8( -1.8753, 0.0430) 9( -1.8459, 0.0632)
10( -1.7876, 0.0897) 11( -1.6810, 0.1213) 12( -1.5063, 0.1540)
13( -1.2572, 0.1798) 14( -0.9569, 0.1900) 15( -0.6558, 0.1807)
16( -0.4049, 0.1556) 17( -0.2278, 0.1234) 18( -0.1190, 0.0921)
19( -0.0588, 0.0658) 20( -0.0279, 0.0457) 21( -0.0129, 0.0312)
22( -0.0058, 0.0210) 23( -0.0026, 0.0141) 24( -0.0012, 0.0094)
25( -0.0005, 0.0062) 26( -0.0002, 0.0041) 27( -0.0001, 0.0027)
28( 0.0000, 0.0018) 29( 0.0000, 0.0012) 30( 0.0000, 0.0008)
31( 0.0000, 0.0005) 32( 0.0000, 0.0003) 33( 0.0000, 0.0002)
34( 0.0000, 0.0002) 35( 0.0000, 0.0001)

file to be accessed=data/cugate2

lattice constant
bravais=bct a= 11.53880 c/a= 1.9920 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( -0.50000 0.50000 0.99600)
b=( 0.50000 -0.50000 0.99600)
c=( 0.50000 0.50000 -0.99600)

reciprocal lattice vectors
ga=( 0.00000 1.00000 0.50201)
gb=( 1.00000 0.00000 0.50201)
gc=( 1.00000 1.00000 0.00000)

type of site
type=Cu rmt= 0.18969 field= 0.000 lmxtyp= 2
component= 1 anclr= 29. conc= 1.0000
type=Ga rmt= 0.18969 field= 0.000 lmxtyp= 2
component= 1 anclr= 31. conc= 1.0000
type=Te rmt= 0.23538 field= 0.000 lmxtyp= 2
component= 1 anclr= 52. conc= 1.0000
type=Es1 rmt= 0.24274 field= 0.000 lmxtyp= 0
component= 1 anclr= 0. conc= 1.0000
type=Es2 rmt= 0.18969 field= 0.000 lmxtyp= 0
component= 1 anclr= 0. conc= 1.0000

atoms in the unit cell
position= 0.23703000 0.25000000 0.24900000 type=Te
position= 0.76297000 0.75000000 0.24900000 type=Te
position= 0.75000000 0.23703000 0.74700000 type=Te
position= 0.25000000 0.76297000 0.74700000 type=Te
position= 0.50000000 0.50000000 0.00000000 type=Ga
position= 0.50000000 0.00000000 0.49800000 type=Ga
position= 0.00000000 0.00000000 0.00000000 type=Cu
position= 0.00000000 0.50000000 0.49800000 type=Cu
position= 0.75000000 0.25000000 0.24900000 type=Es1
position= 0.25000000 0.75000000 0.24900000 type=Es1
position= 0.75000000 0.75000000 0.74700000 type=Es1
position= 0.25000000 0.25000000 0.74700000 type=Es1
position= 0.00000000 0.00000000 0.49800000 type=Es2
position= 0.50000000 0.50000000 0.49800000 type=Es2
position= 0.00000000 0.50000000 0.00000000 type=Es2
position= 0.50000000 0.00000000 0.00000000 type=Es2

***msg in spmain...new ew, ez generated
ew= -0.25000 ez= 1.15300

preta= 0.28247 eta= 0.28247

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
u 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

last= 243 np= 69 nt= 251 nrpt= 353 nk= 264 nd= 163

itr= 1 rms error = 0.551
itr= 2 rms error = -0.131
itr= 3 rms error = -0.617
itr= 4 rms error = -0.816
itr= 5 rms error = -1.486
itr= 6 rms error = -1.697
itr= 7 rms error = -2.121
itr= 8 rms error = -2.843
itr= 9 rms error = -3.388
itr= 10 rms error = -3.379
itr= 11 rms error = -3.885
itr= 12 rms error = -4.723
itr= 13 rms error = -4.921
itr= 14 rms error = -5.182
itr= 15 rms error = -6.139
interval= 15 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -642.0511
2s 2.000 -76.8075
2p 6.000 -67.4821
3s 2.000 -8.6020
3p 6.000 -5.6974
3d 9.000 -0.8335
4s 2.000 -0.5406



itr= 1 rms error = 0.543
itr= 2 rms error = -0.155
itr= 3 rms error = -0.721
itr= 4 rms error = -1.475
itr= 5 rms error = -1.688
itr= 6 rms error = -1.884
itr= 7 rms error = -2.567
itr= 8 rms error = -2.574
itr= 9 rms error = -3.649
itr= 10 rms error = -3.602
itr= 11 rms error = -4.334
itr= 12 rms error = -4.811
itr= 13 rms error = -5.152
itr= 14 rms error = -5.531
itr= 15 rms error = -5.916
itr= 16 rms error = -6.226
interval= 16 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -740.4165
2s 2.000 -90.4852
2p 6.000 -80.2696
3s 2.000 -10.5714
3p 6.000 -7.2575
3d 10.000 -1.5601
4s 2.000 -0.7390
4p 1.000 -0.3173



itr= 1 rms error = 0.064
itr= 2 rms error = -0.608
itr= 3 rms error = -1.076
itr= 4 rms error = -1.561
itr= 5 rms error = -1.826
itr= 6 rms error = -2.178
itr= 7 rms error = -2.939
itr= 8 rms error = -3.091
itr= 9 rms error = -3.894
itr= 10 rms error = -3.876
itr= 11 rms error = -5.090
itr= 12 rms error = -4.712
itr= 13 rms error = -5.510
itr= 14 rms error = -5.819
itr= 15 rms error = -6.409
interval= 15 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -2231.7220
2s 2.000 -334.1117
2p 6.000 -313.6846
3s 2.000 -66.3486
3p 6.000 -57.7948
3d 10.000 -41.8487
4s 2.000 -11.2222
4p 6.000 -8.2767
4d 10.000 -3.2928
5s 2.000 -1.1064
5p 4.000 -0.5239



record 1 will be overlaied by input and
record 2 will be replaced by new output.

core configuration for Z= 29
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 31
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 5 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 5 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 52
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 5 1 3 5 1 0 0 0 0 0 0 0 0
down 1 1 3 1 3 5 1 3 5 1 0 0 0 0 0 0 0 0

core configuration for Z= 0
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
down 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 0
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
down 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

***** self-consistent iteration starts *****
Cu_2 Ga_2 Te_4 Es1_4 Es2_4
itr= 1 neu= 12.8295 moment= 0.0000 te= -68745.74619131 err= 0.479
itr= 2 neu= 11.2538 moment= 0.0000 te= -68744.99168953 err= 0.413
itr= 3 neu= 9.5616 moment= 0.0000 te= -68746.04026897 err= 0.400
itr= 4 neu= 8.1646 moment= 0.0000 te= -68747.29947629 err= 0.364
itr= 5 neu= 6.4941 moment= 0.0000 te= -68748.80113008 err= 0.417
itr= 6 neu= 4.3929 moment= 0.0000 te= -68747.78960688 err= 0.571
itr= 7 neu= 3.9432 moment= 0.0000 te= -68749.18315396 err= 0.190
itr= 8 neu= 2.8714 moment= 0.0000 te= -68751.04835631 err= 0.072
itr= 9 neu= 0.9595 moment= 0.0000 te= -68751.86057028 err= -0.018
itr= 10 neu= 0.1662 moment= 0.0000 te= -68752.07802942 err= -0.028
itr= 11 neu= 0.0139 moment= 0.0000 te= -68752.22264291 err= -0.031
***msg in spmain...new ew and ez generated:
ew= -0.44502 ez= 1.15000
itr= 12 neu= -0.0337 moment= 0.0000 te= -68752.30157570 err= -0.044
itr= 13 neu= -0.1231 moment= 0.0000 te= -68752.36455041 err= -0.064
itr= 14 neu= -0.0821 moment= 0.0000 te= -68752.36081112 err= -0.107
itr= 15 neu= -0.0314 moment= 0.0000 te= -68752.37895129 err= -0.138
itr= 16 neu= -0.0043 moment= 0.0000 te= -68752.41339918 err= -0.165
itr= 17 neu= -0.0032 moment= 0.0000 te= -68752.44551133 err= -0.188
itr= 18 neu= -0.0018 moment= 0.0000 te= -68752.46183207 err= -0.215
itr= 19 neu= 0.0056 moment= 0.0000 te= -68752.47315562 err= -0.243
itr= 20 neu= -0.0015 moment= 0.0000 te= -68752.48306132 err= -0.267
itr= 21 neu= -0.0024 moment= 0.0000 te= -68752.49157865 err= -0.296
itr= 22 neu= -0.0023 moment= 0.0000 te= -68752.50017662 err= -0.336
itr= 23 neu= -0.0004 moment= 0.0000 te= -68752.50430144 err= -0.385
itr= 24 neu= 0.0048 moment= 0.0000 te= -68752.50671508 err= -0.435
itr= 25 neu= 0.0014 moment= 0.0000 te= -68752.51211973 err= -0.480
itr= 26 neu= -0.0021 moment= 0.0000 te= -68752.51750437 err= -0.524
itr= 27 neu= -0.0023 moment= 0.0000 te= -68752.52061606 err= -0.571
itr= 28 neu= -0.0021 moment= 0.0000 te= -68752.52197887 err= -0.624
itr= 29 neu= -0.0012 moment= 0.0000 te= -68752.52258410 err= -0.683
itr= 30 neu= 0.0007 moment= 0.0000 te= -68752.52287349 err= -0.743
itr= 31 neu= -0.0004 moment= 0.0000 te= -68752.52306246 err= -0.803
itr= 32 neu= -0.0017 moment= 0.0000 te= -68752.52327261 err= -0.862
itr= 33 neu= -0.0021 moment= 0.0000 te= -68752.52340772 err= -0.921
itr= 34 neu= -0.0021 moment= 0.0000 te= -68752.52328878 err= -0.982
itr= 35 neu= -0.0018 moment= 0.0000 te= -68752.52300646 err= -1.045
itr= 36 neu= -0.0013 moment= 0.0000 te= -68752.52274104 err= -1.107
itr= 37 neu= -0.0010 moment= 0.0000 te= -68752.52259484 err= -1.167
itr= 38 neu= -0.0011 moment= 0.0000 te= -68752.52250992 err= -1.226
itr= 39 neu= -0.0014 moment= 0.0000 te= -68752.52242626 err= -1.285
itr= 40 neu= -0.0016 moment= 0.0000 te= -68752.52230723 err= -1.345
itr= 41 neu= -0.0016 moment= 0.0000 te= -68752.52214179 err= -1.407
itr= 42 neu= -0.0015 moment= 0.0000 te= -68752.52195001 err= -1.472
itr= 43 neu= -0.0013 moment= 0.0000 te= -68752.52177548 err= -1.536
itr= 44 neu= -0.0012 moment= 0.0000 te= -68752.52165005 err= -1.599
itr= 45 neu= -0.0010 moment= 0.0000 te= -68752.52157140 err= -1.659
itr= 46 neu= -0.0010 moment= 0.0000 te= -68752.52151530 err= -1.718
itr= 47 neu= -0.0009 moment= 0.0000 te= -68752.52145904 err= -1.777
itr= 48 neu= -0.0009 moment= 0.0000 te= -68752.52139295 err= -1.838
itr= 49 neu= -0.0008 moment= 0.0000 te= -68752.52131882 err= -1.903
itr= 50 neu= -0.0007 moment= 0.0000 te= -68752.52124457 err= -1.970
itr= 51 neu= -0.0006 moment= 0.0000 te= -68752.52118032 err= -2.039
itr= 52 neu= -0.0005 moment= 0.0000 te= -68752.52113350 err= -2.106
itr= 53 neu= -0.0005 moment= 0.0000 te= -68752.52110258 err= -2.171
itr= 54 neu= -0.0004 moment= 0.0000 te= -68752.52108234 err= -2.234
itr= 55 neu= -0.0003 moment= 0.0000 te= -68752.52106617 err= -2.296
itr= 56 neu= -0.0003 moment= 0.0000 te= -68752.52104984 err= -2.360
itr= 57 neu= -0.0002 moment= 0.0000 te= -68752.52103269 err= -2.427
itr= 58 neu= -0.0002 moment= 0.0000 te= -68752.52101581 err= -2.497
itr= 59 neu= -0.0001 moment= 0.0000 te= -68752.52100102 err= -2.568
itr= 60 neu= -0.0001 moment= 0.0000 te= -68752.52099024 err= -2.639
itr= 61 neu= -0.0001 moment= 0.0000 te= -68752.52098360 err= -2.709
itr= 62 neu= -0.0001 moment= 0.0000 te= -68752.52098005 err= -2.777
itr= 63 neu= -0.0001 moment= 0.0000 te= -68752.52097754 err= -2.845
itr= 64 neu= -0.0001 moment= 0.0000 te= -68752.52097567 err= -2.914
itr= 65 neu= -0.0001 moment= 0.0000 te= -68752.52097255 err= -2.986
itr= 66 neu= -0.0001 moment= 0.0000 te= -68752.52096872 err= -3.061
itr= 67 neu= -0.0001 moment= 0.0000 te= -68752.52096513 err= -3.140
itr= 68 neu= 0.0000 moment= 0.0000 te= -68752.52096200 err= -3.220
itr= 69 neu= 0.0000 moment= 0.0000 te= -68752.52095981 err= -3.299
itr= 70 neu= 0.0000 moment= 0.0000 te= -68752.52095850 err= -3.376
itr= 71 neu= 0.0000 moment= 0.0000 te= -68752.52095776 err= -3.452
itr= 72 neu= 0.0000 moment= 0.0000 te= -68752.52095723 err= -3.528
itr= 73 neu= 0.0000 moment= 0.0000 te= -68752.52095665 err= -3.607
itr= 74 neu= 0.0000 moment= 0.0000 te= -68752.52095596 err= -3.687
itr= 75 neu= 0.0000 moment= 0.0000 te= -68752.52095524 err= -3.771
itr= 76 neu= 0.0000 moment= 0.0000 te= -68752.52095470 err= -3.856
itr= 77 neu= 0.0000 moment= 0.0000 te= -68752.52095429 err= -3.939
itr= 78 neu= 0.0000 moment= 0.0000 te= -68752.52095404 err= -4.020
itr= 79 neu= 0.0000 moment= 0.0000 te= -68752.52095394 err= -4.098
itr= 80 neu= 0.0000 moment= 0.0000 te= -68752.52095387 err= -4.175
itr= 81 neu= 0.0000 moment= 0.0000 te= -68752.52095398 err= -4.251
itr= 82 neu= 0.0000 moment= 0.0000 te= -68752.52095376 err= -4.330
itr= 83 neu= 0.0000 moment= 0.0000 te= -68752.52095351 err= -4.411
itr= 84 neu= 0.0000 moment= 0.0000 te= -68752.52095325 err= -4.493
itr= 85 neu= 0.0000 moment= 0.0000 te= -68752.52095304 err= -4.575
itr= 86 neu= 0.0000 moment= 0.0000 te= -68752.52095251 err= -4.653
itr= 87 neu= 0.0000 moment= 0.0000 te= -68752.52095251 err= -4.729
itr= 88 neu= 0.0000 moment= 0.0000 te= -68752.52095254 err= -4.803
itr= 89 neu= 0.0000 moment= 0.0000 te= -68752.52095252 err= -4.876
itr= 90 neu= 0.0000 moment= 0.0000 te= -68752.52095246 err= -4.949
itr= 91 neu= 0.0000 moment= 0.0000 te= -68752.52095240 err= -5.025
itr= 92 neu= 0.0000 moment= 0.0000 te= -68752.52095273 err= -5.101
itr= 93 neu= 0.0000 moment= 0.0000 te= -68752.52095249 err= -5.177
itr= 94 neu= 0.0000 moment= 0.0000 te= -68752.52095250 err= -5.251
itr= 95 neu= 0.0000 moment= 0.0000 te= -68752.52095242 err= -5.324
itr= 96 neu= 0.0000 moment= 0.0000 te= -68752.52095231 err= -5.397
itr= 97 neu= 0.0000 moment= 0.0000 te= -68752.52095239 err= -5.469
itr= 98 neu= 0.0000 moment= 0.0000 te= -68752.52095225 err= -5.542
itr= 99 neu= 0.0000 moment= 0.0000 te= -68752.52095229 err= -5.617
itr=100 neu= 0.0000 moment= 0.0000 te= -68752.52095222 err= -5.693
itr=101 neu= 0.0000 moment= 0.0000 te= -68752.52095278 err= -5.771
itr=102 neu= 0.0000 moment= 0.0000 te= -68752.52095263 err= -5.848
itr=103 neu= 0.0000 moment= 0.0000 te= -68752.52095292 err= -5.926
itr=104 neu= 0.0000 moment= 0.0000 te= -68752.52095272 err= -6.004
interval=104 cpu time= 4646.65 sec
sdftyp=pbe reltyp=srals dmpc= 0.01500
Cu_2 Ga_2 Te_4 Es1_4 Es2_4
itr=104 neu 0.0000 chr,spn 72.0000 0.0000 intc,ints 12.7986 0.0000
rms err= -6.507 -6.421 -6.527 -6.004 -6.505 -6.507
-6.421 -6.527 -6.004 -6.505
ef= 0.5140012 0.5140012 def= 8.1706783 8.1706783
total energy= -68752.520952724







*** type-Cu Cu (z= 29.0) ***
core charge in the muffin-tin sphere =17.9924799
valence charge in the cell (spin up ) = 0.14567(s) 0.10720(p) 4.56262(d)
valence charge in the cell (spin down) = 0.14567(s) 0.10720(p) 4.56262(d)
total charge= 27.62346 valence charge (up/down)= 4.81549 4.81549
spin moment= 0.00000 orbital moment= 0.00653

core level (spin up )
-649.6712088 Ry(1s) -77.3623994 Ry(2s) -66.6613020 Ry(2p)
-7.7112879 Ry(3s) -4.5797746 Ry(3p)
core level (spin down)
-649.6712088 Ry(1s) -77.3623994 Ry(2s) -66.6613020 Ry(2p)
-7.7112879 Ry(3s) -4.5797746 Ry(3p)

hyperfine field of Cu
0.000 KG (core= 0.000 KG valence= 0.000 KG )
core contribution
0.000 KG(1s) 0.000 KG(2s) 0.000 KG(3s)

charge density at the nucleus
22191.7623 (core= 22185.4536 valence= 6.0657 )
core contribution
19955.3809(1s) 1944.1637(2s) 285.9089(3s)



*** type-Ga Ga (z= 31.0) ***
core charge in the muffin-tin sphere =17.9980065
valence charge in the cell (spin up ) = 0.43021(s) 0.25962(p) 4.79962(d)
valence charge in the cell (spin down) = 0.43021(s) 0.25962(p) 4.79962(d)
total charge= 28.97690 valence charge (up/down)= 5.48945 5.48945
spin moment= 0.00000 orbital moment= -0.13185

core level (spin up )
-751.1551013 Ry(1s) -92.2295903 Ry(2s) -80.2045632 Ry(2p)
-10.3586327 Ry(3s) -6.7342844 Ry(3p) -0.8631178 Ry(3d)*
core level (spin down)
-751.1551013 Ry(1s) -92.2295903 Ry(2s) -80.2045632 Ry(2p)
-10.3586327 Ry(3s) -6.7342844 Ry(3p) -0.8631178 Ry(3d)*

hyperfine field of Ga
0.000 KG (core= 0.000 KG valence= 0.000 KG )
core contribution
0.000 KG(1s) 0.000 KG(2s) 0.000 KG(3s)

charge density at the nucleus
28239.2329 (core= 28215.7617 valence= 23.1230 )
core contribution
25314.9569(1s) 2520.4048(2s) 380.4001(3s)



*** type-Te Te (z= 52.0) ***
core charge in the muffin-tin sphere =45.9825716
valence charge in the cell (spin up ) = 0.79315(s) 1.26337(p) 0.03772(d)
valence charge in the cell (spin down) = 0.79315(s) 1.26337(p) 0.03772(d)
total charge= 50.17104 valence charge (up/down)= 2.09423 2.09423
spin moment= 0.00000 orbital moment= -0.09925

core level (spin up )
-2322.4018040 Ry(1s) -355.3535267 Ry(2s) -318.8383133 Ry(2p)
-70.0579787 Ry(3s) -58.2005524 Ry(3p) -40.2954854 Ry(3d)
-11.2428365 Ry(4s) -7.5703563 Ry(4p) -2.2274832 Ry(4d)
-0.3235559 Ry(5s)*
core level (spin down)
-2322.4018040 Ry(1s) -355.3535267 Ry(2s) -318.8383133 Ry(2p)
-70.0579787 Ry(3s) -58.2005524 Ry(3p) -40.2954854 Ry(3d)
-11.2428365 Ry(4s) -7.5703563 Ry(4p) -2.2274832 Ry(4d)
-0.3235559 Ry(5s)*

hyperfine field of Te
0.000 KG (core= 0.000 KG valence= 0.000 KG )
core contribution
0.000 KG(1s) 0.000 KG(2s) 0.000 KG(3s) 0.000 KG(4s)

charge density at the nucleus
226688.8362 (core= 226568.0583 valence= 114.3423 )
core contribution
197438.4274(1s) 23508.2401(2s) 4646.1873(3s) 975.2034(4s)



*** type-Es1 Vc (z= 0.0) ***
core charge in the muffin-tin sphere = 0.0000000
valence charge in the cell (spin up ) = 0.10271(s)
valence charge in the cell (spin down) = 0.10271(s)
total charge= 0.20542 valence charge (up/down)= 0.10271 0.10271
spin moment= 0.00000 orbital moment= 0.00000


hyperfine field of Vc
0.000 KG

charge density at the nucleus
0.0015



*** type-Es2 Vc (z= 0.0) ***
core charge in the muffin-tin sphere = 0.0000000
valence charge in the cell (spin up ) = 0.06186(s)
valence charge in the cell (spin down) = 0.06186(s)
total charge= 0.12372 valence charge (up/down)= 0.06186 0.06186
spin moment= 0.00000 orbital moment= 0.00000


hyperfine field of Vc
0.000 KG

charge density at the nucleus
0.0021





sbtime report
routine 1 2 3 4
count 27453 27453 27456 104
cpu(sec) 42732.87 23750.48 167.65 1.70

cpu used 4671.64 sec
elapsed time 343.11 sec ( 16 threads)