[Pw_forum] weird result of projwfc.x

[庞瑞(PANG Rui)]

Dear all
I performed a scf calculation contains SOC and projected the wavefunction to AO. However, I found some waired results like the following.  There are three occupied states containing no AO component. The Fermi level is -150.1291 ev. The input files are pasted in the end of this text. Cound anyone tell me what is wrong? The results without SOC are fine.
==== e(  20) =  -544.24562 eV ==== 
     psi = 0.008*[#  9]+0.003*[# 11]+0.002*[# 18]+0.001*[# 16]+
    |psi|^2 = 0.015
==== e(  21) =  -314.88271 eV ==== 
     psi = 
    |psi|^2 = 0.000
==== e(  22) =  -314.87141 eV ==== 
     psi = 
    |psi|^2 = 0.000
==== e(  23) =  -314.83667 eV ==== 
     psi = 
    |psi|^2 = 0.000
==== e(  24) =  -314.82493 eV ==== 
     psi = 
    |psi|^2 = 0.000
==== e(  25) =  -152.01659 eV ==== 
     psi = 0.713*[# 28]+0.229*[# 30]+
    |psi|^2 = 0.944
==== e(  26) =  -152.01621 eV ==== 
     psi = 0.701*[# 29]+0.242*[# 27]+
    |psi|^2 = 0.944
==== e(  27) =  -151.65747 eV ==== 
     psi = 0.701*[# 27]+0.242*[# 29]+
    |psi|^2 = 0.943
==== e(  28) =  -151.65239 eV ==== 
     psi = 0.713*[# 30]+0.229*[# 28]+
    |psi|^2 = 0.943
==== e(  29) =  -147.69231 eV ==== 
     psi = 0.593*[# 34]+0.278*[# 32]+0.064*[# 36]+
    |psi|^2 = 0.935

&control
 pseudo_dir = "~/QE5/pseudo"
   outdir="./",
    calculation="scf"
   verbosity="high"
 /
 &system
    ibrav=  0, nat=  2, ntyp= 2,
    ecutwfc = 80.0,
    occupations='smearing', 
    degauss=0.01,
    smearing='gauss'
starting_magnetization(1)  =  1.0     
starting_magnetization(2)  =  1.0    
angle1(1)=0.0
angle1(2)=0.0
angle2(1)=0.0
angle2(2)=0.0
 
noncolin=.true.
lspinorb=.true.
vdw_corr='dft-d'
/
 &electrons
    mixing_beta = 0.08
    electron_maxstep=100
    mixing_ndim = 18
     mixing_mode='local-TF'
     startingwfc='file'
     startingpot='file'
/
ATOMIC_SPECIES
Tl 204  Tl.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Bi  209 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Tl     10.417515368858661     10.000000000000000     15.000000000000000
Bi     13.406977786676491     10.000000000000000     15.000000000000000
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
    10.0000000008    0.0000000000000000    0.0000000000000000
    0.0 10.0    0.0000000000000000
     0.0000000000000000    0.0000000000000000   10.0000000000000000

&PROJWFC
outdir='./'
degauss=0.01
DeltaE=0.001
lsym=.false.
/

------------------


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong
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