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in_scf
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&control
calculation = 'scf'
! restart_mode='restart',
prefix='BTO',
tstress = .true.
tprnfor = .true.
pseudo_dir = './'
outdir='./'
forc_conv_thr = 0.0005d0,
nstep = 2000,
verbosity = 'high',
/
&system
ibrav= 0,
celldm(1) =1.8897259886d0,
nat= 8,
ntyp= 3,
ecutwfc =50.0,
! nspin = 2,
! occupations = 'fixed',
! vdw_corr = 'DFT-D3'
occupations = 'smearing',
smearing = 'mv',
degauss = 0.001,
! starting_magnetization(4)=5,
! tot_charge = +1,
/
&electrons
! mixing_mode = 'local-TF'
! mixing_beta = 0.55
conv_thr = 1.0d-7
electron_maxstep=400
! scf_must_converge = .false.
! startingwfc = 'file',
! startingpot = 'file'
/
&ions
upscale = 5,
/
&cell
/
ATOMIC_SPECIES
H 1 H.SG15.PBE.UPF
C 12 C.SG15.PBE.UPF
N 14 N.SG15.PBE.UPF
K_POINTS (automatic)
3 3 1 0 0 0
CELL_PARAMETERS {alat}
11.9508490600 -0.0000000000 0.0000000000
-0.0000000000 11.9508490600 -0.0000000000
0.0000000000 -0.0000000000 12.3589077300
ATOMIC_POSITIONS (angstrom)
Ba 1.9925414133 1.9925414133 0.0102810793
Ba 9.9583076467 9.9583076467 0.0102810793
Ba 9.9583076467 1.9925414133 0.0102810793
Ba 1.9925414133 9.9583076467 0.0102810793
Ba 1.9557172126 1.9557172126 4.1077421094
Ba 9.9951318474 9.9951318474 4.1077421094
Ba 9.9951318474 1.9557172126 4.1077421094
Ba 1.9557172126 9.9951318474 4.1077421094
Ba 1.9794590682 1.9794590682 8.2437047390
Ba 9.9713899918 9.9713899918 8.2437047390
Ba 9.9713899918 1.9794590682 8.2437047390
Ba 1.9794590682 9.9713899918 8.2437047390
Ba 1.9900793390 5.9754245300 12.3668114138
Ba 9.9607697210 5.9754245300 12.3668114138
Ba 5.9754245300 1.9900793390 12.3668114138
Ba 5.9754245300 9.9607697210 12.3668114138
Ba 1.9863836779 5.9754245300 4.1330178220
Ba 9.9644653821 5.9754245300 4.1330178220
Ba 5.9754245300 1.9863836779 4.1330178220
Ba 5.9754245300 9.9644653821 4.1330178220
Ba 1.9907194350 5.9754245300 8.2445188944
Ba 9.9601296250 5.9754245300 8.2445188944
Ba 5.9754245300 1.9907194350 8.2445188944
Ba 5.9754245300 9.9601296250 8.2445188944
Ba 5.9754245300 5.9754245300 12.3627925566
Ba 5.9754245300 5.9754245300 4.1362812084
Ba 5.9754245300 5.9754245300 8.2403885882
Rh 0.0000000000 0.0000000000 2.0004250389
Ti 0.0000000000 0.0000000000 6.1992027320
Ti 0.0000000000 0.0000000000 10.4226416690
Ti 0.0000000000 3.9735610478 2.1355913575
Ti 0.0000000000 7.9772880122 2.1355913575
Ti 7.9772880122 0.0000000000 2.1355913575
Ti 3.9735610478 0.0000000000 2.1355913575
Ti 0.0000000000 3.9789215464 6.2614210571
Ti 0.0000000000 7.9719275136 6.2614210571
Ti 7.9719275136 0.0000000000 6.2614210571
Ti 3.9789215464 0.0000000000 6.2614210571
Ti 0.0000000000 3.9837106475 10.3795336922
Ti 0.0000000000 7.9671384125 10.3795336922
Ti 7.9671384125 0.0000000000 10.3795336922
Ti 3.9837106475 0.0000000000 10.3795336922
Ti 3.9814648284 3.9814648284 2.1399304500
Ti 7.9693842316 7.9693842316 2.1399304500
Ti 7.9693842316 3.9814648284 2.1399304500
Ti 3.9814648284 7.9693842316 2.1399304500
Ti 3.9773324738 3.9773324738 6.2590200624
Ti 7.9735165862 7.9735165862 6.2590200624
Ti 7.9735165862 3.9773324738 6.2590200624
Ti 3.9773324738 7.9735165862 6.2590200624
Ti 3.9819209459 3.9819209459 10.3748568862
Ti 7.9689281141 7.9689281141 10.3748568862
Ti 7.9689281141 3.9819209459 10.3748568862
Ti 3.9819209459 7.9689281141 10.3748568862
O 0.0000000000 1.9206605352 1.9953193916
O 0.0000000000 10.0301885248 1.9953193916
O 10.0301885248 0.0000000000 1.9953193916
O 1.9206605352 0.0000000000 1.9953193916
O 0.0000000000 2.0019858318 6.1029761822
O 0.0000000000 9.9488632282 6.1029761822
O 9.9488632282 0.0000000000 6.1029761822
O 2.0019858318 0.0000000000 6.1029761822
O 0.0000000000 1.9775606575 10.2441265197
O 0.0000000000 9.9732884025 10.2441265197
O 9.9732884025 0.0000000000 10.2441265197
O 1.9775606575 0.0000000000 10.2441265197
O 0.0000000000 5.9754245300 1.9887955409
O 5.9754245300 0.0000000000 1.9887955409
O 0.0000000000 5.9754245300 6.1019039904
O 5.9754245300 0.0000000000 6.1019039904
O 0.0000000000 5.9754245300 10.2273251611
O 5.9754245300 0.0000000000 10.2273251611
O 3.9679254656 1.9811837898 1.9688616051
O 7.9829235944 9.9696652702 1.9688616051
O 9.9696652702 3.9679254656 1.9688616051
O 1.9811837898 7.9829235944 1.9688616051
O 3.9679254656 9.9696652702 1.9688616051
O 7.9829235944 1.9811837898 1.9688616051
O 9.9696652702 7.9829235944 1.9688616051
O 1.9811837898 3.9679254656 1.9688616051
O 3.9828737363 1.9909982534 6.0962526545
O 7.9679753237 9.9598508066 6.0962526545
O 9.9598508066 3.9828737363 6.0962526545
O 1.9909982534 7.9679753237 6.0962526545
O 3.9828737363 9.9598508066 6.0962526545
O 7.9679753237 1.9909982534 6.0962526545
O 9.9598508066 7.9679753237 6.0962526545
O 1.9909982534 3.9828737363 6.0962526545
O 3.9796783676 1.9882891127 10.2162680310
O 7.9711706924 9.9625599473 10.2162680310
O 9.9625599473 3.9796783676 10.2162680310
O 1.9882891127 7.9711706924 10.2162680310
O 3.9796783676 9.9625599473 10.2162680310
O 7.9711706924 1.9882891127 10.2162680310
O 9.9625599473 7.9711706924 10.2162680310
O 1.9882891127 3.9796783676 10.2162680310
O 3.9737048551 5.9754245300 1.9717653211
O 7.9771442049 5.9754245300 1.9717653211
O 5.9754245300 3.9737048551 1.9717653211
O 5.9754245300 7.9771442049 1.9717653211
O 3.9819796490 5.9754245300 6.0927458325
O 7.9688694110 5.9754245300 6.0927458325
O 5.9754245300 3.9819796490 6.0927458325
O 5.9754245300 7.9688694110 6.0927458325
O 3.9810125755 5.9754245300 10.2155195571
O 7.9698364845 5.9754245300 10.2155195571
O 5.9754245300 3.9810125755 10.2155195571
O 5.9754245300 7.9698364845 10.2155195571
O 0.0000000000 0.0000000000 3.9687554537
O 0.0000000000 0.0000000000 8.0707506803
O 0.0000000000 0.0000000000 12.3191735494
O 0.0000000000 3.9864197243 3.9734793887
O 0.0000000000 7.9644293357 3.9734793887
O 7.9644293357 0.0000000000 3.9734793887
O 3.9864197243 0.0000000000 3.9734793887
O 0.0000000000 3.9808197918 8.1066693961
O 0.0000000000 7.9700292682 8.1066693961
O 7.9700292682 0.0000000000 8.1066693961
O 3.9808197918 0.0000000000 8.1066693961
O 0.0000000000 3.9800406616 12.2220552973
O 0.0000000000 7.9708083984 12.2220552973
O 7.9708083984 0.0000000000 12.2220552973
O 3.9800406616 0.0000000000 12.2220552973
O 3.9815055690 3.9815055690 3.9682851903
O 7.9693434910 7.9693434910 3.9682851903
O 7.9693434910 3.9815055690 3.9682851903
O 3.9815055690 7.9693434910 3.9682851903
O 3.9815303213 3.9815303213 8.0977853736
O 7.9693187387 7.9693187387 8.0977853736
O 7.9693187387 3.9815303213 8.0977853736
O 3.9815303213 7.9693187387 8.0977853736
O 3.9815474505 3.9815474505 12.2134828436
O 7.9693016095 7.9693016095 12.2134828436
O 7.9693016095 3.9815474505 12.2134828436
O 3.9815474505 7.9693016095 12.2134828436