[QE-users] 回复： "Error in routine davcio (13): error writing file ./CrI3.hub " when running pw2bgw

半城烟沙 via users Thu, 30 Oct 2025 07:08:22 -0700

BerkelyGW 按照包里面有modified 版本的pw2bgw, 用那个不会报错。



半城烟沙
[email protected]



        



         原始邮件
         
       
发件人：猛猛 <[email protected]&gt;
发件时间：2025年10月30日 21:56
收件人：[email protected] <[email protected]&gt;
主题：[QE-users] "Error in routine davcio (13): error writing file ./CrI3.hub " 
when running pw2bgw





Dear all:
I'm using QE-7.5&nbsp;+BerkeleyGW4.0 to calculate the excitons in Monolayer 
CrI3, following the calculation in paper :"Physical origin of giant excitonic 
and magneto optical responses in two-dimensional ferromagnetic insulators" by 
Meng Wu et. al.&nbsp; First, I did the pw.x calculation which has nothing 
wrong, and it generated some wfc files like:
CrI3.hub1, CrI3.hub2, ...
CrI3.hubnoS1, CrI3.hubnoS2,...
CrI3.wfc1, CrI3.wfc2, ...
then I did the pw2bgw.x calculation, the output showed as the title:
Error in routine davcio (13):
&nbsp; &nbsp; &nbsp;error writing file 
"/public3/home/sc40681/qe-test/CrI3/wfn/./CrI3.hub20"
&nbsp;Error in routine davcio (13):
&nbsp; &nbsp; &nbsp;error writing file 
"/public3/home/sc40681/qe-test/CrI3/wfn/./CrI3.hub37"
&nbsp;Error in routine davcio (13):
&nbsp; &nbsp; &nbsp;error writing file 
"/public3/home/sc40681/qe-test/CrI3/wfn/./CrI3.hub39"
......
The following are the pw.x input files and the pw2bgw.x input files:




pw.in:
&amp;CONTROL
&nbsp; prefix='CrI3'
&nbsp; calculation='bands',
&nbsp; pseudo_dir='../../../QE/pseudo/ld1',
&nbsp; outdir='./',
&nbsp; restart_mode ='from_scratch'
&nbsp; verbosity='high',
&nbsp; tprnfor=.true.,
&nbsp; tstress=.true.,
&nbsp;forc_conv_thr=1.0d-4,
&nbsp; nstep=100,
/
&amp;SYSTEM
&nbsp; ibrav= 0,
&nbsp; nat= 8,
&nbsp; ntyp= 2,
&nbsp; nbnd=130
&nbsp; occupations = 'smearing',
&nbsp; smearing = 'gauss',
&nbsp; nspin=4
&nbsp; noncolin = .true.
&nbsp; lspinorb = .true.
&nbsp; starting_magnetization(1)=0.6
&nbsp; starting_magnetization(2)=0.2
&nbsp; degauss = 1.0d-2,
&nbsp; ecutwfc = 50,
&nbsp; ecutrho = 500,
/
&amp;ELECTRONS
&nbsp; conv_thr = 1.0d-8
&nbsp; mixing_beta = 0.7d0

/
&amp;IONS
/
&amp;CELL
&nbsp; press_conv_thr=0.1
/
ATOMIC_SPECIES
&nbsp; Cr 51.9961 Cr_ONCV_PBE_fr.upf
&nbsp; I 126.90447 I_ONCV_PBE_fr.upf
CELL_PARAMETERS (angstrom)
6.8670000000 &nbsp;0.0000000000 &nbsp;0.0000000000
-3.4335000000 &nbsp;5.9469964478 &nbsp;0.0000000000
&nbsp;0.0000000000 &nbsp;0.0000000000 &nbsp;18.0000000000
ATOMIC_POSITIONS (crystal)
Cr 0.333333333 &nbsp;0.666666667 &nbsp;0.000377778
Cr 0.666666667 &nbsp;0.333333333 &nbsp;0.999622226
I &nbsp;0.349896669 &nbsp;0.998803318 &nbsp;0.913106084
I &nbsp;0.001196661 &nbsp;0.351093352 &nbsp;0.913106084
I &nbsp;0.648906648 &nbsp;0.650103331 &nbsp;0.913106084
I &nbsp;0.650103331 &nbsp;0.001196663 &nbsp;0.086893886
I &nbsp;0.998803318 &nbsp;0.648906648 &nbsp;0.086893886
I &nbsp;0.351093352 &nbsp;0.349896699 &nbsp;0.086893886

K_POINTS crystal
&nbsp; &nbsp;36
&nbsp; 0.000000000 &nbsp;0.000000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.000000000 &nbsp;0.166666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.000000000 &nbsp;0.333333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.000000000 &nbsp;0.500000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.000000000 &nbsp;0.666666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.000000000 &nbsp;0.833333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.166666667 &nbsp;0.000000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.166666667 &nbsp;0.166666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.166666667 &nbsp;0.333333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.166666667 &nbsp;0.500000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.166666667 &nbsp;0.666666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.166666667 &nbsp;0.833333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.333333333 &nbsp;0.000000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.333333333 &nbsp;0.166666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.333333333 &nbsp;0.333333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.333333333 &nbsp;0.500000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.333333333 &nbsp;0.666666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.333333333 &nbsp;0.833333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.500000000 &nbsp;0.000000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.500000000 &nbsp;0.166666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.500000000 &nbsp;0.333333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.500000000 &nbsp;0.500000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.500000000 &nbsp;0.666666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.500000000 &nbsp;0.833333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.666666667 &nbsp;0.000000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.666666667 &nbsp;0.166666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.666666667 &nbsp;0.333333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.666666667 &nbsp;0.500000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.666666667 &nbsp;0.666666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.666666667 &nbsp;0.833333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.833333333 &nbsp;0.000000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.833333333 &nbsp;0.166666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.833333333 &nbsp;0.333333333 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.833333333 &nbsp;0.500000000 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.833333333 &nbsp;0.666666667 &nbsp;0.000000000 &nbsp; 1.0
&nbsp; 0.833333333 &nbsp;0.833333333 &nbsp;0.000000000 &nbsp; 1.0

HUBBARD (ortho-atomic)
U Cr-3d 1.5
J Cr-3d 0.5


pw2bgw.in:
&amp;input_pw2bgw
&nbsp; prefix = 'CrI3'
&nbsp; real_or_complex = 2
&nbsp; wfng_flag = .true.
&nbsp; wfng_file = 'WFN'
&nbsp; wfng_kgrid = .true.
&nbsp; wfng_nk1 = 6
&nbsp; wfng_nk2 = 6
&nbsp; wfng_nk3 = 1
&nbsp; wfng_dk1 = 0
&nbsp; wfng_dk2 = 0
&nbsp; wfng_dk3 = 0
/


Best Wishes,
MM

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[QE-users] 回复： "Error in routine davcio (13): error writing file ./CrI3.hub " when running pw2bgw

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