<div>Good morning!<br></div><div>I am trying to calculate de dipole moment of a single molecule (H2O in the example). I used all-electron calculations and print both Berry phase and Wannier centers (from which a calculate the dipole with a home-built code later). The point is that I do not get the same results with GAMES or similar codes with the same functional and similar basis set. Is it there any reason for that<img src="data:;base64,ICZHTE9CQUwNCiAgIFBST0pFQ1RfTkFNRSBXQVRFUl9ESVBPTEUNCiAgIFJVTl9UWVBFICBFTkVSR1kNCiAmRU5EIEdMT0JBTA0KICZGT1JDRV9FVkFMDQogICBNRVRIT0QgIFFTDQogICAmREZUDQogICAgIEJBU0lTX1NFVF9GSUxFX05BTUUgQkFTSVNfU0VUDQogICAgIFBPVEVOVElBTF9GSUxFX05BTUUgUE9URU5USUFMDQogICAgIE1VTFRJUExJQ0lUWSAgMQ0KICAgICBDSEFSR0UgIDANCiAgICAgJlNDRg0KICAgICAgIE1BWF9TQ0YgIDIwMA0KICAgICAgIEVQU19TQ0YgICAgIDkuOTk5OTk5OTk5OTk5OTk5NUUtMTINCiAgICAgICBTQ0ZfR1VFU1MgIEFUT01JQw0KICAgICAgICZPVCAgVA0KICAgICAgICAgTUlOSU1JWkVSICBESUlTDQogICAgICAgICBQUkVDT05ESVRJT05FUiAgRlVMTF9TSU5HTEVfSU5WRVJTRQ0KICAgICAgICZFTkQgT1QNCiAgICAgICAmT1VURVJfU0NGICBUDQogICAgICAgICBFUFNfU0NGICAgICA5Ljk5OTk5OTk5OTk5OTk5OTVFLTEyDQogICAgICAgICBNQVhfU0NGICAxMDANCiAgICAgICAmRU5EIE9VVEVSX1NDRg0KICAgICAgICZQUklOVA0KICAgICAgICAgJlJFU1RBUlQgIE9GRg0KICAgICAgICAgJkVORCBSRVNUQVJUDQogICAgICAgJkVORCBQUklOVA0KICAgICAmRU5EIFNDRg0KICAgICAmUVMNCiAgICAgICBFUFNfREVGQVVMVCAgICAgMS4wMDAwMDAwMDAwMDAwMDAwRS0xMg0KICAgICAgIEVYVFJBUE9MQVRJT04gIEFTUEMNCiAgICAgICBNRVRIT0QgIEdBUFcNCiAgICAgJkVORCBRUw0KICAgICAmTUdSSUQNCiAgICAgICBOR1JJRFMgIDUNCiAgICAgICBDVVRPRkYgICAgIDYuMDAwMDAwMDAwMDAwMDAwMEUrMDINCiAgICAgICBSRUxfQ1VUT0ZGICAgICA1LjAwMDAwMDAwMDAwMDAwMDBFKzAxDQogICAgICZFTkQgTUdSSUQNCiAgICAgJlhDDQogICAgICAgREVOU0lUWV9DVVRPRkYgICAgIDEuMDAwMDAwMDAwMDAwMDAwMEUtMTINCiAgICAgICBHUkFESUVOVF9DVVRPRkYgICAgIDEuMDAwMDAwMDAwMDAwMDAwMEUtMTINCiAgICAgICBUQVVfQ1VUT0ZGICAgICAxLjAwMDAwMDAwMDAwMDAwMDBFLTEyDQogICAgICAgJlhDX0ZVTkNUSU9OQUwgIE5PX1NIT1JUQ1VUDQogICAgICAgICAmQkVDS0U4OCAgVA0KICAgICAgICAgJkVORCBCRUNLRTg4DQogICAgICAgICAmTFlQICBUDQogICAgICAgICAmRU5EIExZUA0KICAgICAgICZFTkQgWENfRlVOQ1RJT05BTA0KICAgICAgICZWRFdfUE9URU5USUFMDQogICAgICAgICBQT1RFTlRJQUxfVFlQRSAgUEFJUl9QT1RFTlRJQUwNCiAgICAgICAgICZQQUlSX1BPVEVOVElBTA0KICAgICAgICAgICBSX0NVVE9GRiAgICAgMTQuMDAwMDAwMDAwMDAwMDAwMEUrMDANCiAgICAgICAgICAgVFlQRSAgREZURDMNCiAgICAgICAgICAgUEFSQU1FVEVSX0ZJTEVfTkFNRSBkZnRkMy5kYXQNCiAgICAgICAgICAgUkVGRVJFTkNFX0ZVTkNUSU9OQUwgQkxZUA0KICAgICAgICAgJkVORCBQQUlSX1BPVEVOVElBTA0KICAgICAgICZFTkQgVkRXX1BPVEVOVElBTA0KICAgICAmRU5EIFhDDQogICAgICZQT0lTU09ODQogICAgICAgUEVSSU9ESUMgIE5PTkUNCiAgICAgICBQT0lTU09OX1NPTFZFUiBNVA0KICAgICAmRU5EIFBPSVNTT04NCiAgICZMT0NBTElaRSANCiAgICAgIE1FVEhPRCBDUkFaWQ0KICAgICAgTUFYX0lURVIgMjAwMCANCiAgICAgICZQUklOVCANCiAgICAgICAgJldBTk5JRVJfQ0VOVEVSUyANCiAgICAgICAgICBJT05TK0NFTlRFUlMgDQogICAgICAgICAgRklMRU5BTUUgPXdhdGVyX3dhbi54eXogDQogICAgICAgICZFTkQgDQogICAgICAmRU5EIA0KICAgICZFTkQgDQoNCiAgICAmUFJJTlQNCiAgICAgJk1PTUVOVFMNCiAgICAgRklMRU5BTUU9V0FURVJfTU9NRU5ULlhZWg0KICAgICZFTkQgTU9NRU5UUw0KICAgJkVORCBQUklOVA0KDQoNCiAgICZFTkQgREZUDQogICAmU1VCU1lTDQogICAgICZDRUxMDQogICAgICAgQSAgICAgMi42NTAwMDAwMDAwMDAwMDAwRSswMSAgICAwLjAwMDAwMDAwMDAwMDAwMDBFKzAwICAgIDAuMDAwMDAwMDAwMDAwMDAwMEUrMDANCiAgICAgICBCICAgICAwLjAwMDAwMDAwMDAwMDAwMDBFKzAwICAgIDIuNjUwMDAwMDAwMDAwMDAwMEUrMDEgICAgMC4wMDAwMDAwMDAwMDAwMDAwRSswMA0KICAgICAgIEMgICAgIDAuMDAwMDAwMDAwMDAwMDAwMEUrMDAgICAgMC4wMDAwMDAwMDAwMDAwMDAwRSswMCAgICAyLjY1MDAwMDAwMDAwMDAwMDBFKzAxDQogICAgICAgUEVSSU9ESUMgTk9ORQ0KICAgICAmRU5EIENFTEwNCiAgICAgJkNPT1JEDQpPICAgMC4wICAgIDAuMCAgICAtMC4wNjUzMjU5NTE2DQpIICAtMC43NjU2MzE5MjM1ICAgMC4wICAgMC41MzA3MTIwMTEyDQpIICAgMC43NjU2MzE5MjM1ICAgMC4wICAgMC41MzA3MTIwMTEyDQogICAgICZFTkQgQ09PUkQNCg0KICAgICAmS0lORCBIDQogICAgICAgQkFTSVNfU0VUIERaVlAtQUxMDQogICAgICAgUE9URU5USUFMIEFMTA0KICAgICAmRU5EIEtJTkQNCiAgICAgJktJTkQgTw0KICAgICAgIEJBU0lTX1NFVCBEWlZQLUFMTA0KICAgICAgIFBPVEVOVElBTCBBTEwNCiAgICAgJkVORCBLSU5EDQogICAgICZUT1BPTE9HWQ0KICAgICAgIE5VTUJFUl9PRl9BVE9NUyAgMw0KICAgICAgIE1VTFRJUExFX1VOSVRfQ0VMTCAgMSAxIDENCiAgICAgJkVORCBUT1BPTE9HWQ0KICAgJkVORCBTVUJTWVMNCiAmRU5EIEZPUkNFX0VWQUwNCg==" alt="">?</div>

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