[QE-users] Projwfc | Cannot project on zero atomic wavefunctions
Paolo Giannozzi
p.giannozzi at gmail.com
Sat Nov 13 20:57:42 CET 2021
ONCV pseudopotential files do not contain atomic orbitale, so there is
nothing to project on.
Paolo
Il sab 13 nov 2021, 14:31 Jibiao Li <jibiaoli at foxmail.com> ha scritto:
> Dear All,
>
> I tried to perform calculations using projwfc.x, but the program stopped
> and the error below appeared
>
> stopping ...
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine projwave (1):
> Cannot project on zero atomic wavefunctions!
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I have no idea about this error. Can anyone help me?
>
> &PROJWFC
> prefix='bulk',
> outdir='./',
> filproj='proj.bands.dat',
> DeltaE=0.01,
> lsym=.true.,
> /
>
>
> &CONTROL
> calculation = 'bands' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/ONCV' ,
> prefix = 'bulk' ,
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 15.421806291,
> celldm(3) = 2.454144445,
> nat = 48,
> ntyp = 5,
> ecutwfc = 79 ,
> ecutrho = 711 ,
> occupations = 'smearing' ,
> degauss = 0.03D0 ,
> smearing = 'mp' ,
> noncolin = .true. ,
> lspinorb = .true. ,
> vdw_corr = 'grimme-d2' ,
> /
> &ELECTRONS
> electron_maxstep = 299,
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> ATOMIC_SPECIES
> In 114.8200 In_ONCV_PBE-1.2.upf
> Sn 118.6900 Sn_ONCV_PBE-1.2.upf
> Te 127.6000 Te_ONCV_PBE-1.2.upf
> Ge 72.59000 Ge_ONCV_PBE-1.2.upf
> Se 78.96000 Se_ONCV_PBE-1.2.upf
> ATOMIC_POSITIONS angstrom
> Ge 4.0790493119 2.3557408532 3.4170587550
> In 0.0002694636 4.7404589669 6.6189070826
> Ge -0.0016344125 0.0301872032 9.7923360283
> Ge 4.0795472017 2.4106079193 13.2898138430
> Ge 0.0000591515 4.7799263236 16.8096867090
> Sn -0.0027131972 0.0287759057 20.1181658675
> In 2.0212014360 5.9310024586 3.4645858775
> Ge 2.0289636534 1.2090430979 6.6796440652
> Ge -2.0370313986 3.5579580417 9.8086885393
> Ge 2.0446401622 5.9249574623 13.3333737077
> Ge 2.0424533301 1.1949705804 16.8265027487
> Sn -2.0456362727 3.5844823505 20.0746887280
> In -2.0216153465 5.9316598392 3.4604896621
> Ge 6.1337415935 1.2070887303 6.6621480719
> Ge 2.0374996113 3.5556114610 9.7973506224
> Ge -2.0448610293 5.9242480276 13.3245530764
> Ge 6.1183606085 1.1944792534 16.8223867398
> Sn 2.0451000895 3.5856807879 20.0826324651
> Ge 0.0005765169 2.3532996941 3.3710102652
> Sn 4.0799291070 4.7374352087 6.6324086058
> Ge 4.0814959590 0.0161485715 9.8129415425
> Ge 0.0004174216 2.3927730323 13.3188566119
> Ge 4.0804265783 4.7668684758 16.8444434495
> In 4.0817749314 0.0267356578 20.1255258387
> Se 2.0438811654 5.9609484919 18.3234188274
> Se 4.0762435885 2.3836840590 18.3079938134
> Se 0.0022704824 2.3768048698 18.3107040111
> Se -2.0456619654 5.9651890319 18.3204960157
> Te -2.0384057746 3.5770656794 15.0634122120
> Te -0.0010346801 0.0280112146 15.0542948190
> Te 4.0794536100 0.0264031790 15.0387748611
> Te 2.0366685620 3.5775896028 15.0621758199
> Te 2.0412068925 1.2137351442 11.5776188345
> Te 0.0000253479 4.7535212440 11.5771385234
> Te 4.0778714436 4.7509773728 11.5562957272
> Te 6.1175852155 1.2129072613 11.5796657054
> Se 2.0344071567 5.9859981565 8.3263482680
> Se 4.0804446923 2.3446285683 8.3050296736
> Se -0.0038554751 2.3449123123 8.2902015596
> Se -2.0364767318 5.9825997252 8.3317668496
> Se -2.0475903335 3.4202645913 4.9962576848
> Se 0.0009450394 0.1491850330 5.0960837777
> Se 4.0770717836 0.1510957468 5.1121225513
> Se 2.0457654307 3.4174985157 4.9999322961
> Se 2.0244612923 1.2352374339 1.8175539219
> Se -0.0024465720 4.6710668096 1.7993247490
> Se 4.0819751445 4.6894743314 1.8087753819
> Se 6.1346094708 1.2375994064 1.8159705186
> K_POINTS crystal_b
> 5
> 0.000000 0.000000 0.000000 24
> 0.666655 -0.333333 0.000000 12
> 0.500000 0.000000 0.000000 21
> 0.000000 0.000000 0.000000 5
> 0.000000 0.000000 0.500000 1
>
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/ONCV' ,
> prefix = 'bulk' ,
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 15.421806291,
> celldm(3) = 2.454144445,
> nat = 48,
> ntyp = 5,
> ecutwfc = 79 ,
> ecutrho = 711 ,
> occupations = 'smearing' ,
> degauss = 0.03D0 ,
> smearing = 'mp' ,
> noncolin = .true. ,
> lspinorb = .true. ,
> vdw_corr = 'grimme-d2' ,
> /
> &ELECTRONS
> electron_maxstep = 299,
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> ATOMIC_SPECIES
> In 114.8200 In_ONCV_PBE-1.2.upf
> Sn 118.6900 Sn_ONCV_PBE-1.2.upf
> Te 127.6000 Te_ONCV_PBE-1.2.upf
> Ge 72.59000 Ge_ONCV_PBE-1.2.upf
> Se 78.96000 Se_ONCV_PBE-1.2.upf
> ATOMIC_POSITIONS angstrom
> Ge 4.0790493119 2.3557408532 3.4170587550
> In 0.0002694636 4.7404589669 6.6189070826
> Ge -0.0016344125 0.0301872032 9.7923360283
> Ge 4.0795472017 2.4106079193 13.2898138430
> Ge 0.0000591515 4.7799263236 16.8096867090
> Sn -0.0027131972 0.0287759057 20.1181658675
> In 2.0212014360 5.9310024586 3.4645858775
> Ge 2.0289636534 1.2090430979 6.6796440652
> Ge -2.0370313986 3.5579580417 9.8086885393
> Ge 2.0446401622 5.9249574623 13.3333737077
> Ge 2.0424533301 1.1949705804 16.8265027487
> Sn -2.0456362727 3.5844823505 20.0746887280
> In -2.0216153465 5.9316598392 3.4604896621
> Ge 6.1337415935 1.2070887303 6.6621480719
> Ge 2.0374996113 3.5556114610 9.7973506224
> Ge -2.0448610293 5.9242480276 13.3245530764
> Ge 6.1183606085 1.1944792534 16.8223867398
> Sn 2.0451000895 3.5856807879 20.0826324651
> Ge 0.0005765169 2.3532996941 3.3710102652
> Sn 4.0799291070 4.7374352087 6.6324086058
> Ge 4.0814959590 0.0161485715 9.8129415425
> Ge 0.0004174216 2.3927730323 13.3188566119
> Ge 4.0804265783 4.7668684758 16.8444434495
> In 4.0817749314 0.0267356578 20.1255258387
> Se 2.0438811654 5.9609484919 18.3234188274
> Se 4.0762435885 2.3836840590 18.3079938134
> Se 0.0022704824 2.3768048698 18.3107040111
> Se -2.0456619654 5.9651890319 18.3204960157
> Te -2.0384057746 3.5770656794 15.0634122120
> Te -0.0010346801 0.0280112146 15.0542948190
> Te 4.0794536100 0.0264031790 15.0387748611
> Te 2.0366685620 3.5775896028 15.0621758199
> Te 2.0412068925 1.2137351442 11.5776188345
> Te 0.0000253479 4.7535212440 11.5771385234
> Te 4.0778714436 4.7509773728 11.5562957272
> Te 6.1175852155 1.2129072613 11.5796657054
> Se 2.0344071567 5.9859981565 8.3263482680
> Se 4.0804446923 2.3446285683 8.3050296736
> Se -0.0038554751 2.3449123123 8.2902015596
> Se -2.0364767318 5.9825997252 8.3317668496
> Se -2.0475903335 3.4202645913 4.9962576848
> Se 0.0009450394 0.1491850330 5.0960837777
> Se 4.0770717836 0.1510957468 5.1121225513
> Se 2.0457654307 3.4174985157 4.9999322961
> Se 2.0244612923 1.2352374339 1.8175539219
> Se -0.0024465720 4.6710668096 1.7993247490
> Se 4.0819751445 4.6894743314 1.8087753819
> Se 6.1346094708 1.2375994064 1.8159705186
> K_POINTS automatic
> 4 4 1 0 0 0
>
>
> ------------------------------
> *Dr. Jibiao Li, *
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibiaoli at yznu.edu.cn <jibiaoli at yznu.edu.cn>, jibiaoli at foxmail.com
> <jibiaoli at foxmail.com>, jibiao.li at hotmail.com <jibiao.li at hotmail.com>*
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