PAW+DFPT+GGA has unreasonable energy values

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gswylq
Posts: 7
Joined: Tue Jun 17, 2014 2:07 am

PAW+DFPT+GGA has unreasonable energy values

Post by gswylq » Wed Jun 09, 2021 7:01 pm

Dear everyone,

I calculate the Se2Mo elastic constants and piezoelectric properties using the PAW+DFPT+GGA(Se.GGA_PBE-JTH.xml,Mo.GGA_PBE-JTH.xml). However the results give some unreasonable energy values as below. The errors are also reported in the forums (viewtopic.php?f=10&t=3975) and not solved。


Please give me some suggestions. Thank you.

Qiang Li

########################
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-12, }
...

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -701760.65247417 -6.984E+05 3.645E+01 2.897E+17
ETOT 2 -49209390380.263 -4.921E+10 7.120E+05 2.045E+22
ETOT 3 -10552868127.241 3.866E+10 8.377E+05 1.082E+22
ETOT 4 -765158638.97658 9.788E+09 1.616E+05 1.174E+21
ETOT 5 -328606905.80232 4.366E+08 2.190E+05 2.164E+20
ETOT 6 -285982265.96698 4.262E+07 2.339E+04 1.552E+20
ETOT 7 -126967387.93959 1.590E+08 5.587E+04 7.697E+19
ETOT 8 -53706375.221736 7.326E+07 1.250E+04 2.930E+19
ETOT 9 -57720945.789142 -4.015E+06 2.587E+04 3.018E+19
ETOT 10 -94194367867.836 -9.414E+10 1.713E+07 3.913E+22
ETOT 11 -384991891410.32 -2.908E+11 6.568E+07 1.496E+23
ETOT 12 -36551214042.881 3.484E+11 2.122E+07 4.576E+22
ETOT 13 -205481270109.56 -1.689E+11 5.039E+06 9.851E+22
ETOT 14 -89283335120.502 1.162E+11 1.997E+07 6.265E+22
ETOT 15 -803690232494.15 -7.144E+11 9.567E+06 3.450E+23
ETOT 16 -450853856217.79 3.528E+11 3.788E+07 2.767E+23
ETOT 17 -2121346612896.9 -1.670E+12 3.431E+08 8.809E+23
ETOT 18 -7.34499723495663E+14 -7.324E+14 4.176E+10 3.065E+26
ETOT 19 -5.63337223721916E+14 1.712E+14 1.541E+11 3.093E+26
ETOT 20 -1.82127807321210E+14 3.812E+14 6.711E+10 9.866E+25
ETOT 21 -1.38585260115070E+15 -1.204E+15 1.148E+11 5.971E+26
ETOT 22 -1.85799200262427E+15 -4.721E+14 9.617E+10 8.497E+26
ETOT 23 -1.22152216435784E+16 -1.036E+16 4.086E+11 5.449E+27
ETOT 24 -4.72721586153121E+16 -3.506E+16 6.590E+11 2.157E+28
ETOT 25 -1.13397096852396E+17 -6.612E+16 3.492E+12 4.856E+28
ETOT 26 -1.56161417490567E+19 -1.550E+19 3.997E+14 6.457E+30
ETOT 27 -1.52792414370269E+18 1.409E+19 4.666E+14 1.734E+30
ETOT 28 -3.27796815393749E+18 -1.750E+18 1.481E+15 1.566E+30
ETOT 29 -5.63493846164628E+19 -5.307E+19 1.581E+16 2.231E+31
ETOT 30 -4.66932036183611E+19 9.656E+18 7.006E+15 2.440E+31
ETOT 31 -8.28079591771165E+20 -7.814E+20 2.533E+16 3.597E+32
ETOT 32 -4.75626230752273E+21 -3.928E+21 1.053E+17 2.005E+33
ETOT 33 -6.93628489422145E+21 -2.180E+21 1.750E+17 3.311E+33
ETOT 34 -5.71010084387757E+22 -5.016E+22 4.875E+18 2.420E+34
ETOT 35 -1.37611319784882E+22 4.334E+22 3.745E+18 1.049E+34
ETOT 36 -2.12580639293762E+23 -1.988E+23 1.409E+19 8.999E+34
ETOT 37 -1.86232926681585E+24 -1.650E+24 2.852E+20 7.471E+35
ETOT 38 -1.97315995886578E+24 -1.108E+23 6.801E+20 1.054E+36
ETOT 39 -9.26233829865064E+25 -9.065E+25 3.149E+21 3.864E+37
ETOT 40 -1.63474793427571E+26 -7.085E+25 2.236E+21 7.441E+37
Attachments
telast_2.in
input file
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telast_2.out
output file
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mmazdz
Posts: 4
Joined: Fri Sep 13, 2019 9:13 am

Re: PAW+DFPT+GGA has unreasonable energy values

Post by mmazdz » Thu Jun 10, 2021 12:47 pm

1. Currently a ABINIT is only available PAW+DFPT+LDA
2. If you want a DFPT+GGA you need NC pseudopotential
3. For 2D structures there is a problem even with PAW+DFPT+LDA, NC pseudopotentials work correctly

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