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Merge pull request #180 from dyzheng/v2.2.3
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Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry
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@dyzheng
dyzheng authored Sep 2, 2022
2 parents 26c44c3 + 822fddb commit 429fdd6
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Showing 59 changed files with 371 additions and 245 deletions.
5 changes: 4 additions & 1 deletion docs/input-main.md
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Expand Up @@ -158,7 +158,10 @@ This part of variables are used to control general system parameters.
#### symmetry

- **Type**: Integer
- **Description**: takes value 0 and 1, if set to 1, symmetry analysis will be performed to determine the type of Bravais lattice and associated symmetry operations.
- **Description**: takes value 1, 0 and -1.
- if set to 1, symmetry analysis will be performed to determine the type of Bravais lattice and associated symmetry operations. (point groups only)
- if set to 0, only time reversal symmetry would be considered in symmetry operations, which implied k point and -k point would be treated as one double weight k point.
- if set to -1, any symmetry will not be considered.
- **Default**: 0

#### kpar
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1 change: 1 addition & 0 deletions examples/performance/P000_si16_pw/INPUT
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Expand Up @@ -23,3 +23,4 @@ smearing_sigma 0.002
#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.3
ks_solver dav
10 changes: 5 additions & 5 deletions examples/performance/P000_si16_pw/result.ref
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etotref -1813.8232293743853916
etotperatomref -113.3639518359
totalforceref 1.114578
totalstressref 6239.868141
totaltimeref +72.75981
etotref -1715.7501099576329580
etotperatomref -107.2343818724
totalforceref 0.004764
totalstressref 123.790635
totaltimeref +25.75123
10 changes: 5 additions & 5 deletions examples/performance/P001_si32_pw/result.ref
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etotref -3627.6469120976985323
etotperatomref -113.3639660031
totalforceref 0.009692
totalstressref 6239.895699
totaltimeref +1860.40001
etotref -3431.5054414149067270
etotperatomref -107.2345450442
totalforceref 0.042611
totalstressref 123.951439
totaltimeref +1366.56584
10 changes: 5 additions & 5 deletions examples/performance/P002_si64_pw/result.ref
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etotref -7255.2941542726566695
etotperatomref -113.3639711605
totalforceref 0.013417
totalstressref 6239.886155
totaltimeref +8252.98900
etotref -6863.0172219627384038
etotperatomref -107.2346440932
totalforceref 0.019341
totalstressref 123.835879
totaltimeref +6643.84303
1 change: 1 addition & 0 deletions examples/performance/P003_si128_pw/INPUT
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Expand Up @@ -23,3 +23,4 @@ smearing_sigma 0.002
#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.3
ks_solver dav
10 changes: 5 additions & 5 deletions examples/performance/P003_si128_pw/result.ref
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etotref -14510.5886767288666306
etotperatomref -113.3639740369
totalforceref 1.106514
totalstressref 6239.872761
totaltimeref +10000.76349
etotref -13726.0389580394294171
etotperatomref -107.2346793597
totalforceref 0.062868
totalstressref 123.761229
totaltimeref +9719.06052
8 changes: 4 additions & 4 deletions examples/performance/P004_cu4_pw/result.ref
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etotref -19875.7846192815777613
etotperatomref -4968.9461548204
etotref -19875.7846192829383654
etotperatomref -4968.9461548207
totalforceref 0.000000
totalstressref 60.602631
totaltimeref +120.47825
totalstressref 60.602616
totaltimeref +96.08679
6 changes: 3 additions & 3 deletions examples/performance/P005_Bi2Se2Cu2O2_pw/result.ref
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etotref -15022.5604312389677943
etotref -15022.5604312389768893
etotperatomref -1877.8200539049
totalforceref 0.215792
totalstressref 76.635660
totaltimeref +348.56245
totalstressref 76.635663
totaltimeref +328.86734
10 changes: 5 additions & 5 deletions examples/performance/P006_Ge4As8_pw/result.ref
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etotref -9082.5979882514984638
etotperatomref -756.8831656876
totalforceref 5.127964
totalstressref 38.590104
totaltimeref +668.60615
etotref -9082.5979151626761450
etotperatomref -756.8831595969
totalforceref 5.130351
totalstressref 38.595166
totaltimeref +590.74517
10 changes: 5 additions & 5 deletions examples/performance/P007_H2O_pw/result.ref
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etotref -465.7921742342700213
etotperatomref -155.2640580781
totalforceref 4.075102
totalstressref 7.660366
totaltimeref +51.57967
etotref -465.7921100666392249
etotperatomref -155.2640366889
totalforceref 4.074840
totalstressref 7.659440
totaltimeref +40.33883
10 changes: 5 additions & 5 deletions examples/performance/P008_C2H6O_pw/result.ref
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etotref -668.3404404298806867
etotperatomref -74.2600489367
totalforceref 1630.183895
totalstressref 417.838715
totaltimeref +180.83038
etotref -668.3402371764498184
etotperatomref -74.2600263529
totalforceref 1630.188100
totalstressref 417.840919
totaltimeref +143.67683
8 changes: 4 additions & 4 deletions examples/performance/P009_32H2O_pw/result.ref
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etotref -14954.9763105721995089
etotperatomref -155.7810032351
etotref -14954.9763107068374666
etotperatomref -155.7810032365
totalforceref 172.080343
totalstressref 42.560713
totaltimeref +2643.46596
totalstressref 42.560716
totaltimeref +2280.55581
10 changes: 5 additions & 5 deletions examples/performance/P010_si2_pw/result.ref
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etotref -214.4687637733708243
etotperatomref -107.2343818867
totalforceref 0.000054
totalstressref 123.765297
totaltimeref +89.03162
etotref -214.4687637747962015
etotperatomref -107.2343818874
totalforceref 0.000064
totalstressref 123.766236
totaltimeref +38.95909
2 changes: 1 addition & 1 deletion examples/performance/P100_si16_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P100_si16_lcao/result.ref
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etotref -1807.5070138263956778
etotperatomref -112.9691883641
totalforceref 1.203810
totalstressref 5529.335181
totaltimeref +95.59393
etotref -1713.6080222933944697
etotperatomref -107.1005013933
totalforceref 0.000000
totalstressref 135.323331
totaltimeref +42.29293
2 changes: 1 addition & 1 deletion examples/performance/P101_si32_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P101_si32_lcao/result.ref
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etotref -3603.7509498928329776
etotperatomref -112.6172171842
totalforceref 62.470368
totalstressref 5801.799226
totaltimeref +163.12668
etotref -3404.7663590699248743
etotperatomref -106.3989487209
totalforceref 2.688768
totalstressref 473.654463
totaltimeref +85.40579
2 changes: 1 addition & 1 deletion examples/performance/P102_si64_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P102_si64_lcao/result.ref
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etotref -7221.4320750347806097
etotperatomref -112.8348761724
totalforceref 41.580492
totalstressref 5627.126740
totaltimeref +370.35803
etotref -6835.4920909464335637
etotperatomref -106.8045639210
totalforceref 1.653184
totalstressref 261.065678
totaltimeref +173.93919
2 changes: 1 addition & 1 deletion examples/performance/P103_si128_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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8 changes: 4 additions & 4 deletions examples/performance/P103_si128_lcao/result.ref
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etotref -14456.8057257793589088
etotperatomref -112.9437947327
etotref -13696.8043910998439969
etotperatomref -107.0062843055
totalforceref 0.000000
totalstressref 5539.185699
totaltimeref +738.71161
totalstressref 155.083293
totaltimeref +320.39071
2 changes: 1 addition & 1 deletion examples/performance/P104_si256_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P104_si256_lcao/result.ref
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@@ -1,5 +1,5 @@
etotref -28916.8486261587931949
etotperatomref -112.9564399459
totalforceref 41.733120
totalstressref 5552.436942
totaltimeref +1671.58626
etotref -27405.5761485654911667
etotperatomref -107.0530318303
totalforceref 6.629376
totalstressref 176.550534
totaltimeref +771.28715
2 changes: 1 addition & 1 deletion examples/performance/P105_si512_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P105_si512_lcao/result.ref
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etotref -57838.0048262096606777
etotperatomref -112.9648531762
totalforceref 27.819520
totalstressref 5537.133126
totaltimeref +2495.54754
etotref -54826.8683728054093081
etotperatomref -107.0837272906
totalforceref 4.463724
totalstressref 149.187719
totaltimeref +2199.73302
2 changes: 1 addition & 1 deletion examples/performance/P106_Cu4_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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4 changes: 2 additions & 2 deletions examples/performance/P106_Cu4_lcao/result.ref
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etotref -19875.2448992901554448
etotref -19875.2448992900463054
etotperatomref -4968.8112248225
totalforceref 0.000000
totalstressref 72.135528
totaltimeref +156.76066
totaltimeref +57.86606
2 changes: 1 addition & 1 deletion examples/performance/P107_Bi2Se2Cu2O2_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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4 changes: 2 additions & 2 deletions examples/performance/P107_Bi2Se2Cu2O2_lcao/result.ref
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etotref -15020.6344480121842935
etotref -15020.6344480118095817
etotperatomref -1877.5793060015
totalforceref 1.139258
totalstressref 156.898124
totaltimeref +110.65718
totaltimeref +78.13561
2 changes: 1 addition & 1 deletion examples/performance/P108_Ge4As8_lcao/INPUT
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Expand Up @@ -9,7 +9,7 @@ symmetry 1

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P108_Ge4As8_lcao/result.ref
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etotref -9080.5795395555705909
etotperatomref -756.7149616296
totalforceref 5.022775
totalstressref 41.675650
totaltimeref +160.08277
etotref -9080.5795179151664342
etotperatomref -756.7149598263
totalforceref 5.022774
totalstressref 41.675317
totaltimeref +103.11197
2 changes: 1 addition & 1 deletion examples/performance/P109_H2O_lcao/INPUT
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Expand Up @@ -8,7 +8,7 @@ symmetry 0

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 50

#Parameters (3.Basis)
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10 changes: 5 additions & 5 deletions examples/performance/P109_H2O_lcao/result.ref
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etotref -466.4793575980526157
etotperatomref -155.4931191994
totalforceref 6.402913
totalstressref 1.876309
totaltimeref +17.29480
etotref -466.4793197268618314
etotperatomref -155.4931065756
totalforceref 6.402360
totalstressref 1.876446
totaltimeref +16.16343
2 changes: 1 addition & 1 deletion examples/performance/P110_C2H6O_lcao/INPUT
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Expand Up @@ -8,7 +8,7 @@ symmetry 0

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 50

#Parameters (3.Basis)
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10 changes: 5 additions & 5 deletions examples/performance/P110_C2H6O_lcao/result.ref
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etotref -663.3344113028714446
etotperatomref -73.7038234781
totalforceref 1684.619805
totalstressref 447.107239
totaltimeref +42.52489
etotref -663.3342180246568205
etotperatomref -73.7038020027
totalforceref 1684.622352
totalstressref 447.108626
totaltimeref +38.45041
2 changes: 1 addition & 1 deletion examples/performance/P111_si32_lcaogo/INPUT
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Expand Up @@ -9,7 +9,7 @@ pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 100
scf_thr 1e-8
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
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10 changes: 5 additions & 5 deletions examples/performance/P111_si32_lcaogo/result.ref
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etotref -3603.7509498927283857
etotperatomref -112.6172171841
totalforceref 62.471712
totalstressref 5803.159128
totaltimeref +136.35690
etotref -3404.7663590698443841
etotperatomref -106.3989487209
totalforceref 2.689920
totalstressref 473.654463
totaltimeref +76.73421
Empty file modified examples/performance/catch_properties.sh
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Empty file modified examples/performance/clean.sh
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