[QE-users] Projwfc | Cannot project on zero atomic wavefunctions

Jibiao Li jibiaoli at foxmail.com
Sat Nov 13 14:30:03 CET 2021


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 foxmail.com, jibiao.li at hotmail.com
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